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622-59-3

对甲苯异硫氰酸酯(622-59-3)质谱(MS)

分子式:C8H7NS

分子量: 149.21

InChI:InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N

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

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    Mass

    MS-NW-9689          
    p-tolyl isothiocyanate
    C8H7NS              (Mass of molecular ion:    149)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          38.0       1.0
          39.0       6.3
          41.0       1.2
          45.0       2.1
          50.0       2.4
          51.0       3.6
          52.0       1.2
          61.0       1.1
          61.5       1.3
          62.0       1.9
          63.0       5.8
          64.0       2.1
          65.0      10.6
          74.0       1.0
          74.5       4.3
          75.0       1.4
          76.0       1.0
          77.0       2.8
          78.0       1.3
          89.0       7.6
          90.0       4.7
          91.0      46.4
          92.0       3.6
         104.0       3.6
         116.0       3.7
         117.0       5.7
         121.0       5.0
         122.0       1.4
         133.0       1.0
         148.0      34.1
         149.0     100.0
         150.0      11.3
         151.0       5.1
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C8 H7 N S 0.037 g : 0.5 ml CDCl3
    p-tolyl isothiocyanate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.130 B 7.105 C 2.337

         Hz     ppm     Int.
    

       2856.20   7.147     93
       2855.59   7.146    108
       2853.76   7.141     49
       2853.15   7.140     42
       2849.85   7.131     72
       2849.37   7.130     81
       2847.05   7.124    394
       2842.65   7.113    150
       2841.19   7.110    542
       2838.75   7.104    110
       2834.84   7.094     65
       2832.52   7.088    142
        934.20   2.338   1000
    

in CDCl3

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liquid film

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