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121-03-9

4-硝基甲苯-2-磺酸(121-03-9)核磁图(1HNMR)

分子式:C7H7NO5S

分子量: 217.2

InChI:InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)

InChIKey: ZDTXQHVBLWYPHS-UHFFFAOYSA-N

Smiles:C1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C

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    Mass

    MS-IW-3896          
    2-methyl-5-nitrobenzenesulfonic acid
    C7H7NO5S 2H2O       (Mass of molecular ion:    217)
    

       Source Temperature: 160 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          18.0       2.9
          27.0       1.8
          28.0       1.7
          30.0      10.1
          38.0       2.5
          39.0      16.6
          40.0       2.3
          41.0       1.4
          43.0       3.7
          45.0       1.7
          50.0       5.4
          51.0      15.5
          52.0       7.4
          53.0       5.9
          55.0       1.8
          61.0       1.9
          62.0       8.8
          63.0      36.4
          64.0       8.6
          65.0       5.4
          66.0       2.8
          67.0       1.8
          69.0       1.7
          74.0       2.6
          75.0       2.7
          76.0       1.9
          77.0      48.9
          78.0      16.7
          79.0       5.9
          81.0       1.4
          85.0       1.2
          86.0       2.2
          87.0       2.7
          88.0       1.7
          89.0      51.1
          90.0      11.4
          91.0       1.3
          94.0       2.0
          95.0       3.7
          97.0       6.0
         105.0      48.9
         106.0       9.5
         107.0       3.7
         108.0       1.0
         109.0       1.0
         121.0       1.0
         123.0      16.2
         124.0       1.4
         125.0       2.4
         135.0      34.0
         136.0       6.1
         151.0       1.4
         170.0       3.8
         171.0      13.3
         172.0       1.4
         181.0       1.4
         182.0      20.0
         183.0       2.0
         184.0       1.3
         187.0       2.3
         199.0       5.0
         200.0      16.9
         201.0       3.5
         202.0       1.1
         217.0     100.0
         218.0       9.3
         219.0       5.8
    

400 MHz in D2O

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    1H NMR 399.65 MHz
    C7 H7 N O5 S 0.048 g : 0.5 ml D2O
    2-methyl-5-nitrobenzenesulfonic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.579 B 8.150 C 7.491 E 2.698 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

       3429.93   8.583    203
       3427.61   8.577    208
       3262.82   8.165    122
       3260.25   8.158    118
       3254.39   8.144    130
       3251.83   8.137    125
       2998.17   7.502    150
       2997.80   7.502    150
       2989.75   7.481    141
       2989.38   7.480    141
       1078.25   2.698   1000
    

in D2O

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KBr disc

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nujol mull

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