2-氯-5-硝基肉桂酸(36015-19-7)質(zhì)譜(MS)

產(chǎn)品名稱:2-氯-5-硝基肉桂酸

CAS:36015-19-7

分子式:C9H6ClNO4

分子量: 227.6

InChI:InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)

InChIKey: IHTLKLSRRSWIGD-UHFFFAOYSA-N

Smiles:C(O)(=O)C=CC1=CC([N+]([O-])=O)=CC=C1Cl

Mass

MS-IW-1763          
2-chloro-5-nitrocinnamic acid
C9H6ClNO4           (Mass of molecular ion:    227)

   Source Temperature: 140 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      30.0       1.4
      39.0       1.3
      45.0       2.0
      50.0       4.3
      51.0       5.4
      61.0       1.1
      62.0       2.2
      63.0       4.8
      73.0       1.6
      74.0       7.3
      75.0      10.0
      76.0       1.7
      77.0       2.1
      87.0       1.0
      89.0       9.8
      90.0       3.4
      98.0       2.2
      99.0       5.7
     100.0       3.7
     101.0       7.4
     102.0       4.9
     118.0       3.9
     125.0       4.2
     127.0       1.4
     134.0       3.0
     135.0       2.9
     136.0       8.1
     137.0       1.6
     138.0       2.6
     146.0      35.6
     147.0       3.8
     152.0       1.0
     163.0       1.0
     182.0       1.4
     192.0     100.0
     193.0      10.6
     194.0       1.3
     210.0       1.7
     227.0      16.3
     228.0       1.7
     229.0       5.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₆ Cl N O₄	0.036 g : 0.5 ml DMSO-d₆
2-chloro-5-nitrocinnamic acid

    Assign.     Shift(ppm)

      A            12.9
      B             8.637
      C             8.222
      D             7.832
      E             7.810
      F             6.828
     
     J(E,F)=16.0HZ

     Hz     ppm     Int.

   5142.09  12.867     23
   3453.35   8.641    760
   3450.57   8.634    790
   3292.23   8.238    460
   3289.67   8.232    438
   3286.03   8.223     31
   3283.47   8.216    518
   3280.69   8.209    531
   3274.49   8.194     23
   3273.00   8.190     24
   3134.53   7.844   1000
   3129.83   7.832    815
   3125.56   7.821    908
   3120.86   7.809     34
   3118.72   7.804     24
   3113.80   7.792    860
   2736.65   6.848    975
   2720.63   6.808    869

in DMSO-d6