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4052-30-6

4-甲砜基苯甲酸(4052-30-6)Raman光谱

产品名称:4-甲砜基苯甲酸

CAS:4052-30-6

分子式:C8H8O4S

分子量: 200.21

InChI:InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey: AJBWNNKDUMXZLM-UHFFFAOYSA-N

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

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    Mass

    MS2014-05039CW      
    p-mesylbenzoic acid
    C8H8O4S             (Mass of molecular ion:    200)
    

       Source Temperature: 250 °C
       Sample Temperature:  25 °C
       Direct, 70 eV
    

          15.0       2.0
          27.0       1.0
          38.0       1.2
          39.0       7.6
          45.0       2.6
          50.0      13.5
          51.0       9.0
          53.0       2.4
          62.0       1.1
          63.0       4.1
          64.0       1.9
          65.0      51.2
          66.0       3.0
          69.0       1.2
          73.0       1.0
          74.0       7.7
          75.0      11.4
          76.0      13.1
          77.0       2.6
          79.0       1.9
          81.0       5.6
          91.0       1.0
          92.0       1.5
          93.0       8.9
         103.0       5.0
         104.0       4.5
         107.0       1.1
         109.0       4.5
         120.0       3.1
         121.0      94.6
         122.0       7.3
         137.0       6.7
         138.0     100.0
         139.0       7.7
         140.0       1.0
         169.0       2.9
         183.0       2.2
         185.0      43.7
         186.0       3.8
         187.0       2.4
         200.0      40.6
         201.0       4.1
         202.0       2.3
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H8 O4 S 0.040 g : 0.5 ml DMSO-d6
    p-mesylbenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B *1 8.195 C *1 8.084 D 3.306

         Hz     ppm     Int.
    

       3281.76   8.212     37
       3280.05   8.208    213
       3278.13   8.203     90
       3273.43   8.191     93
       3271.50   8.186    311
       3269.79   8.182     74
       3236.25   8.098     58
       3234.54   8.094    312
       3232.61   8.089    106
       3227.70   8.077     75
       3225.99   8.073    213
       3224.28   8.068     46
       1321.64   3.307   1000
    

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    1H NMR 89.56 MHz
    C8 H8 O4 S 0.037 g : 0.5 ml DMSO-d6
    p-mesylbenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13. B *1 8.16 C *1 8.09 D 3.289

         Hz     ppm     Int.
    

        738.91   8.251     86
        738.03   8.241     51
        736.60   8.225     34
        732.54   8.180     49
        730.23   8.154    365
        725.83   8.105    355
        723.96   8.084     43
        723.30   8.077     53
        719.12   8.030     32
        717.81   8.015     61
        716.93   8.006     79
        294.60   3.290   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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