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86-93-1

1-苯基-5-巯基四氮唑(86-93-1)质谱(MS)

分子式:C7H6N4S

分子量: 178.21

InChI:InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)

InChIKey: GGZHVNZHFYCSEV-UHFFFAOYSA-N

Smiles:N1(C2=CC=CC=C2)C(=S)N=NN1

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    Mass

    MS-NW-8194          
    1-phenyl-1H-tetrazole-5-thiol
    C7H6N4S             (Mass of molecular ion:    178)
    

       Source Temperature: 160 °C
       Sample Temperature: 100 °C
       Direct, 75 eV
    

          17.0       1.0
          18.0       5.3
          27.0       2.5
          28.0       5.0
          32.0       1.1
          37.0       1.7
          38.0       4.2
          39.0       7.4
          40.0       1.1
          41.0       1.8
          43.0       1.1
          44.0       1.4
          45.0       1.2
          46.0       2.0
          47.0       2.8
          50.0       6.0
          51.0      21.7
          52.0       3.3
          59.0       1.1
          62.0       1.7
          63.0       6.8
          64.0      11.7
          65.0       8.4
          74.0       1.5
          75.0       3.3
          76.0       3.0
          77.0      55.8
          78.0       4.5
          90.0       1.7
          91.0      15.9
          92.0       1.7
          96.0       2.9
         104.0       8.5
         105.0       1.4
         108.0       1.2
         109.0       1.3
         117.0       3.6
         118.0      12.8
         119.0       1.1
         122.0       1.3
         123.0       9.0
         135.0      79.4
         136.0       7.2
         137.0       3.8
         150.0       2.6
         178.0     100.0
         179.0      10.2
         180.0       4.9
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H6 N4 S 0.031 g : 0.5 ml DMSO-d6
    1-phenyl-1H-tetrazole-5-thiol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.78 B 7.64 C 7.61

         Hz     ppm     Int.
    

       3114.01   7.792    275
       3112.30   7.788    305
       3105.83   7.772    408
       3104.61   7.769    384
       3062.38   7.663    146
       3060.67   7.659    105
       3060.06   7.657    117
       3059.33   7.656    202
       3057.37   7.651    132
       3053.34   7.641    620
       3051.76   7.637    282
       3049.80   7.632    172
       3047.73   7.626    516
       3045.78   7.622   1000
       3044.07   7.617    326
       3042.60   7.614    206
       3040.16   7.608    197
       3038.82   7.604    172
       3034.42   7.593     43
       3033.57   7.591     54
       3032.10   7.587     60
       3030.64   7.584     34
    

in DMSO-d6

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KBr disc

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nujol mull

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