環(huán)己硫醇(1569-69-3)質(zhì)譜(MS)
InChI:InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKey: CMKBCTPCXZNQKX-UHFFFAOYSA-N
Smiles:C1(S)CCCCC1
-
Mass
MS-NW-3999
cyclohexanethiol
C6H12S (Mass of molecular ion: 116)
Source Temperature: 300 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
26.0 1.4
27.0 13.5
28.0 3.7
29.0 9.2
32.0 1.0
38.0 1.2
39.0 17.8
40.0 2.1
41.0 54.3
42.0 3.5
43.0 4.8
45.0 10.0
46.0 1.4
47.0 6.7
50.0 1.7
51.0 2.8
52.0 1.2
53.0 8.5
54.0 29.2
55.0 100.0
56.0 5.6
58.0 2.6
59.0 4.2
60.0 9.5
61.0 3.2
65.0 1.6
66.0 1.3
67.0 66.6
68.0 4.6
69.0 2.2
71.0 1.6
73.0 8.5
74.0 1.8
77.0 1.8
79.0 3.5
81.0 10.3
82.0 57.1
83.0 76.4
84.0 5.5
87.0 1.6
116.0 42.0
117.0 3.5
118.0 2.2
148.0 3.1
230.0 1.3
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C6 H12 S
|
0.04 ml : 0.5 ml CDCl3
|
| cyclohexanethiol
|
 |
Assign. Shift(ppm)
A 2.793
B 2.01
C 1.75
D 1.61
E 1.51
F 1.34
G 1.31
J 1.22
ASSIGNED BY COSY.
|
Hz ppm Int.
1129.15 2.826 47
1125.49 2.817 60
1122.68 2.810 80
1118.90 2.800 110
1115.23 2.791 92
1112.18 2.783 97
1108.40 2.774 89
1104.74 2.765 46
1101.81 2.757 39
810.18 2.028 126
808.84 2.024 141
807.62 2.021 158
806.52 2.019 176
805.42 2.016 202
804.69 2.014 206
799.32 2.001 175
798.22 1.998 153
794.19 1.988 295
719.48 1.801 32
718.38 1.798 36
717.41 1.796 37
716.67 1.794 36
715.58 1.791 40
714.11 1.787 41
713.13 1.785 41
712.89 1.784 41
707.28 1.770 141
704.22 1.763 232
703.74 1.761 231
703.00 1.760 216
701.78 1.756 198
699.83 1.752 233
695.56 1.741 176
694.46 1.738 184
691.77 1.731 181
690.80 1.729 180
689.33 1.725 150
687.99 1.722 137
684.08 1.712 48
653.56 1.636 74
652.34 1.633 97
650.88 1.629 102
649.54 1.626 109
648.68 1.624 124
647.34 1.620 105
645.63 1.616 89
644.29 1.613 87
643.31 1.610 93
641.85 1.607 85
640.14 1.602 90
639.16 1.600 95
637.82 1.596 117
636.47 1.593 110
633.42 1.585 81
632.20 1.582 63
605.10 1.515 1000
602.05 1.507 32
598.51 1.498 953
558.47 1.398 88
556.15 1.392 73
547.12 1.369 213
544.56 1.363 201
535.64 1.341 440
527.71 1.321 251
526.86 1.319 244
524.90 1.314 442
518.55 1.298 70
515.75 1.291 165
513.06 1.284 232
510.38 1.278 155
509.64 1.276 132
506.59 1.268 42
503.78 1.261 80
500.98 1.254 139
498.78 1.249 117
498.05 1.247 121
496.46 1.243 78
495.12 1.239 65
493.29 1.235 58
488.40 1.223 91
485.47 1.215 93
482.79 1.209 70
476.93 1.194 69
473.88 1.186 69
470.58 1.178 38
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| 1H NMR |
89.56 MHz |
| C6 H12 S
|
0.04 ml : 0.5 ml CDCl3
|
| cyclohexanethiol
|
|
Assign. Shift(ppm)
A 2.78
B 1.98
C 1.70
D 1.70 to 1.03
E 1.493
|
Hz ppm Int.
257.75 2.878 37
257.63 2.877 37
257.06 2.871 37
256.50 2.865 37
255.00 2.848 41
254.00 2.837 51
250.94 2.802 53
249.56 2.787 52
248.81 2.779 50
247.13 2.760 54
244.94 2.735 47
244.38 2.729 47
243.13 2.715 49
241.81 2.700 36
241.31 2.695 35
240.31 2.684 36
239.50 2.675 31
187.88 2.098 61
186.75 2.086 51
183.56 2.050 96
182.13 2.034 95
177.63 1.984 157
176.88 1.975 165
174.69 1.951 125
173.19 1.934 107
172.06 1.922 99
170.94 1.909 96
165.81 1.852 72
164.75 1.840 75
162.94 1.820 91
160.25 1.790 136
159.38 1.780 144
159.25 1.779 144
158.31 1.768 149
155.81 1.740 164
153.94 1.719 133
152.50 1.703 121
151.13 1.688 116
150.69 1.683 115
150.00 1.675 117
149.88 1.674 117
148.88 1.663 114
148.19 1.655 118
147.38 1.646 117
147.06 1.643 117
146.69 1.638 118
144.50 1.614 144
142.19 1.588 109
140.94 1.574 105
140.06 1.564 102
139.44 1.557 107
138.81 1.550 108
136.94 1.530 1000
135.00 1.508 123
134.25 1.499 114
133.00 1.486 106
132.44 1.479 113
130.44 1.457 907
127.81 1.428 235
124.06 1.386 139
118.06 1.319 365
117.00 1.307 337
112.88 1.261 204
110.50 1.234 256
109.69 1.225 276
105.81 1.182 81
104.56 1.168 63
103.25 1.153 68
100.31 1.121 34
99.94 1.116 32