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6214-20-6

对硝基苯磺酸甲酯(6214-20-6)红外图谱(IR1)

分子式:C7H7NO5S

分子量: 217.2

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

InChIKey: RMNJNEUWTBBZPT-UHFFFAOYSA-N

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

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    Mass

    MS-NW-6940          
    methyl p-nitrobenzenesulfonate
    C7H7NO5S            (Mass of molecular ion:    217)
    

       Source Temperature: 160 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          15.0      11.1
          18.0       2.3
          28.0       3.2
          29.0       2.9
          30.0      19.2
          31.0       1.6
          37.0       1.5
          38.0       4.2
          39.0       5.0
          41.0       1.9
          45.0       1.8
          50.0      41.0
          51.0       6.7
          52.0       2.4
          53.0       1.5
          59.0       1.0
          61.0       1.1
          62.0       2.8
          63.0      13.6
          64.0      13.5
          65.0       4.3
          67.0       2.9
          69.0       1.8
          70.0       1.5
          73.0       1.7
          74.0      13.9
          75.0      48.4
          76.0      35.6
          77.0      18.7
          78.0       1.6
          79.0     100.0
          80.0       4.0
          81.0       5.3
          83.0       1.0
          84.0       1.1
          92.0      28.7
          93.0       4.3
          95.0       4.2
          96.0       1.0
         107.0       2.5
         108.0       2.7
         111.0       2.1
         122.0      46.7
         123.0      20.9
         124.0       1.9
         139.0       1.9
         141.0       4.5
         171.0      23.3
         172.0       2.1
         173.0       1.3
         186.0      24.1
         187.0       5.8
         188.0       1.7
         201.0       1.6
         217.0      72.9
         218.0       6.9
         219.0       4.4
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H7 N O5 S 0.035 g : 0.5 ml DMSO-d6
    methyl p-nitrobenzenesulfonate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.232 B 7.877 C 3.994

         Hz     ppm     Int.
    

       3297.24   8.251     61
       3294.92   8.245    488
       3292.85   8.240    154
       3288.09   8.228    165
       3286.01   8.223    542
       3284.30   8.218     87
       3283.69   8.217     91
       3154.54   7.894     74
       3152.22   7.888    558
       3150.27   7.883    162
       3145.39   7.871    159
       3143.31   7.866    479
       3140.99   7.860     61
       1596.44   3.995   1000
    

in CDCl3

in DMSO-d6

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KBr disc

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nujol mull

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