環(huán)丁基甲酸(3721-95-7)質(zhì)譜(MS)
InChI:InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)
InChIKey: TXWOGHSRPAYOML-UHFFFAOYSA-N
Smiles:C1(C(O)=O)CCC1
-
Mass
MS-NW-2967
cyclobutanecarboxylic acid
C5H8O2 (Mass of molecular ion: 100)
Source Temperature: 290 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
15.0 1.4
18.0 2.5
26.0 14.9
27.0 49.4
28.0 47.3
29.0 31.9
31.0 1.6
37.0 1.4
38.0 2.0
39.0 20.4
40.0 2.1
41.0 17.4
42.0 1.8
43.0 16.9
44.0 14.3
45.0 14.9
50.0 3.3
51.0 3.5
52.0 1.3
53.0 11.7
54.0 22.8
55.0 100.0
56.0 21.6
57.0 7.2
58.0 15.5
60.0 2.5
71.0 3.9
72.0 22.5
73.0 50.2
74.0 1.9
81.0 2.4
82.0 18.3
83.0 3.9
85.0 5.4
99.0 11.0
100.0 18.4
101.0 1.1
90 MHz in CDCl3
400 MHz in CDCl3
-
| 1H NMR |
89.56 MHz |
| C5 H8 O2
|
0.04 ml : 0.5 ml CDCl3
|
| cyclobutanecarboxylic acid
|
 |
Assign. Shift(ppm)
A 11.59
B 3.17
C 2.60 to 1.74
|
Hz ppm Int.
1047.52 11.697 57
1046.24 11.683 72
1037.52 11.585 636
1030.00 11.501 72
1029.41 11.495 61
296.00 3.306 109
294.54 3.289 105
293.77 3.281 163
293.18 3.274 213
288.22 3.219 91
285.74 3.191 436
284.72 3.180 261
283.09 3.161 84
279.25 3.119 132
278.31 3.108 121
276.86 3.092 581
268.91 3.003 230
222.51 2.485 66
221.40 2.473 165
220.20 2.459 119
218.84 2.444 184
217.72 2.431 194
216.53 2.418 103
215.42 2.406 122
214.99 2.401 114
214.05 2.391 268
213.02 2.379 479
211.57 2.363 433
209.86 2.344 545
209.18 2.336 468
208.24 2.326 446
207.56 2.318 556
206.62 2.308 607
205.25 2.292 384
202.86 2.266 1000
201.23 2.247 915
199.61 2.229 454
198.75 2.220 451
198.41 2.216 465
197.81 2.209 441
197.30 2.203 426
195.08 2.179 719
194.57 2.173 688
193.97 2.166 883
193.03 2.156 503
191.92 2.143 198
188.76 2.108 323
187.13 2.090 415
185.85 2.076 269
183.20 2.046 421
181.92 2.032 531
180.04 2.011 262
177.48 1.982 286
175.60 1.961 333
174.91 1.953 486
173.89 1.942 204
173.12 1.934 181
171.75 1.918 320
169.79 1.896 99
168.08 1.877 235
167.57 1.872 225
166.63 1.861 91
166.03 1.854 102
165.43 1.848 129
163.98 1.831 128
161.58 1.805 57
160.47 1.792 90
156.97 1.753 61
-
| 1H NMR |
399.65 MHz |
| C5 H8 O2
|
0.05 ml : 0.5 ml CDCl3
|
| cyclobutanecarboxylic acid
|
|
Assign. Shift(ppm)
A 11.0
B 3.179
C 2.32
D 2.24
E 1.99
F 1.92
|
Hz ppm Int.
1288.58 3.225 142
1287.66 3.222 144
1279.97 3.203 484
1279.05 3.201 463
1271.54 3.182 740
1270.63 3.180 740
1262.93 3.161 529
1262.02 3.158 505
1254.51 3.140 180
1253.59 3.137 179
948.80 2.375 266
946.79 2.370 159
941.66 2.357 162
940.56 2.354 441
939.83 2.352 486
939.28 2.351 372
937.63 2.347 434
937.08 2.345 349
936.16 2.343 349
931.40 2.331 572
930.30 2.328 571
929.57 2.326 733
927.74 2.322 1000
926.27 2.318 320
924.26 2.313 127
922.79 2.309 282
922.06 2.308 413
921.33 2.306 489
920.78 2.304 569
920.23 2.303 493
919.31 2.301 767
918.95 2.300 781
916.75 2.294 188
912.35 2.283 261
910.15 2.278 408
909.24 2.276 355
908.51 2.274 401
907.96 2.272 329
906.12 2.268 248
903.93 2.262 370
902.09 2.258 247
901.36 2.256 299
899.71 2.252 651
897.88 2.247 426
897.33 2.246 542
895.50 2.241 779
893.85 2.237 461
893.12 2.235 432
891.65 2.232 474
890.92 2.230 563
889.09 2.225 414
887.08 2.220 633
886.71 2.219 648
885.06 2.215 453
884.33 2.213 315
883.60 2.211 305
882.86 2.210 443
880.85 2.205 245
879.02 2.200 204
878.47 2.199 215
876.63 2.194 165
876.27 2.193 165
874.80 2.189 197
874.25 2.188 223
819.85 2.052 151
811.61 2.031 290
808.86 2.024 268
802.64 2.009 422
800.44 2.003 553
794.21 1.988 257
793.11 1.985 172
791.46 1.981 862
785.42 1.966 196
784.50 1.963 197
783.04 1.960 556
782.12 1.958 315
781.39 1.956 321
780.29 1.953 289
776.63 1.944 242
775.89 1.942 327
774.98 1.940 222
774.06 1.937 288
772.05 1.932 445
770.95 1.930 441
770.22 1.928 248
769.12 1.925 202
766.92 1.919 300
766.00 1.917 249
764.90 1.914 196
762.89 1.909 221
761.79 1.907 240
760.87 1.904 263
759.77 1.902 242
758.49 1.898 145
757.39 1.896 144
756.84 1.894 119
755.93 1.892 140
750.62 1.879 106