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返回ChemicalBook首页>CAS数据库列表>3453-83-6更多图谱> 2,4,6-三甲基苯磺酸(3453-83-6)核磁图(13CNMR)

3453-83-6

2,4,6-三甲基苯磺酸(3453-83-6)核磁图(13CNMR)

分子式:C9H12O3S

分子量: 200.25

InChI:InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

InChIKey: LXFQSRIDYRFTJW-UHFFFAOYSA-N

Smiles:C1(S(O)(=O)=O)=C(C)C=C(C)C=C1C

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    Mass

    MS-NW-6332          
    2-mesitylenesulfonic acid
    C9H12O3S 2H2O       (Mass of molecular ion:    200)
    

       Source Temperature: 180 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          15.0       1.7
          17.0       2.8
          18.0       4.4
          26.0       1.2
          27.0       9.9
          29.0       1.9
          32.0       1.3
          38.0       3.5
          39.0      26.4
          40.0       3.7
          41.0      12.6
          43.0       2.1
          45.0       1.6
          48.0       7.5
          50.0       7.6
          51.0      22.1
          52.0       7.8
          53.0       9.7
          55.0       1.0
          57.5       1.1
          61.0       1.4
          62.0       4.0
          63.0      12.3
          64.0       3.9
          65.0      17.4
          66.0       2.7
          67.0       1.8
          69.0       1.0
          74.0       3.5
          75.0       4.2
          76.0       3.3
          77.0      30.0
          78.0      14.6
          79.0      12.3
          80.0       1.3
          81.0       1.0
          82.0       1.7
          86.0       1.0
          87.0       1.4
          89.0       5.5
          90.0       2.4
          91.0      51.5
          92.0       7.8
          93.0       3.0
         102.0       4.8
         103.0      38.9
         104.0       9.5
         105.0      36.0
         106.0       6.2
         107.0       2.6
         115.0      20.2
         116.0       5.9
         117.0      75.7
         118.0     100.0
         119.0      33.9
         120.0      24.5
         121.0       5.1
         134.0      30.0
         135.0      11.7
         136.0       2.9
         152.0       1.0
         164.0       3.8
         165.0       2.8
         198.0       1.1
         200.0      47.4
         201.0       5.9
         202.0       3.4
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C9 H12 O3 S 0.036 g : 0.5 ml DMSO-d6
    2-mesitylenesulfonic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.812 B 5.84 C 2.513 D 2.188

         Hz     ppm     Int.
    

       2723.02   6.814    232
       2722.66   6.813    234
       2334.11   5.841    909
       1008.30   2.523     73
       1004.64   2.514   1000
        874.51   2.189    453
    

in DMSO-d6

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KBr disc

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nujol mull

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