4-(氯磺酰)苯甲酸(10130-89-9)質(zhì)譜(MS)

產(chǎn)品名稱:4-(氯磺酰)苯甲酸

CAS:10130-89-9

分子式:C7H5ClO4S

分子量: 220.63

InChI:InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChIKey: PTCSSXYPZOFISK-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(S(Cl)(=O)=O)C=C1

Mass

MS-NW-7908          
p-(chlorosulfonyl)benzoic acid
C7H5ClO4S           (Mass of molecular ion:    220)

   Source Temperature: 110 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       2.3
      27.0       1.7
      28.0       2.4
      36.0       3.0
      37.0       1.8
      38.0       4.0
      39.0      10.9
      45.0       4.0
      48.0       1.4
      49.0       1.1
      50.0      20.9
      51.0      11.2
      52.0       1.9
      53.0       2.9
      62.0       1.3
      63.0       3.0
      64.0       2.6
      65.0      60.1
      66.0       3.8
      69.0       1.6
      73.0       1.7
      74.0       8.1
      75.0      13.3
      76.0      17.1
      77.0       3.8
      81.0       1.2
      92.0       1.3
      93.0       8.0
     103.0       5.1
     104.0       6.2
     105.0       2.9
     111.0       2.4
     113.0       1.1
     120.0       1.2
     121.0      90.9
     122.0       9.2
     139.0       5.0
     141.0       1.9
     156.0       2.5
     169.0       1.1
     185.0     100.0
     186.0       9.2
     187.0       5.8
     203.0       1.6
     219.0      23.5
     220.0       2.2
     221.0       8.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ Cl O₄ S	0.029 g : 0.5 ml DMSO-d₆
p-(chlorosulfonyl)benzoic acid

    Assign.     Shift(ppm)

      A            13.6
      B             7.952
      C             7.750

     Hz     ppm     Int.

   5464.33  13.673     24
   5443.39  13.621    187
   5442.75  13.619    187
   5441.46  13.616    184
   5420.95  13.565     24
   3185.39   7.971     56
   3183.68   7.967    142
   3181.97   7.962    717
   3181.54   7.961    669
   3180.26   7.958    389
   3177.27   7.951    102
   3175.35   7.946    292
   3173.42   7.941   1000
   3115.09   7.795     23
   3106.54   7.774     28
   3102.48   7.763    169
   3100.98   7.760    877
   3099.27   7.755    424
   3094.36   7.743    268
   3092.44   7.738    818

in DMSO-d6