異硫氰酸烯丙酯(57-06-7)質(zhì)譜(MS)

產(chǎn)品名稱:異硫氰酸烯丙酯

CAS:57-06-7

分子式:C4H5NS

分子量: 99.16

InChI:InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N

Smiles:C=CCN=C=S

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-5067          
allyl isothiocyanate
C4H5NS              (Mass of molecular ion:     99)

   Source Temperature: 280 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       2.1
      26.0       3.0
      27.0       5.5
      28.0       2.9
      32.0       2.4
      37.0       3.5
      38.0       6.7
      39.0      59.4
      40.0       7.5
      41.0     100.0
      42.0       3.8
      44.0       4.6
      45.0       7.2
      46.0       1.7
      54.0       1.6
      58.0       2.9
      59.0       4.4
      60.0       2.2
      67.0       1.8
      69.0       1.0
      70.0       3.6
      71.0       6.6
      72.0      25.3
      73.0       1.5
      74.0       1.2
      98.0       6.0
      99.0      97.9
     100.0       5.9
     101.0       4.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₄ H₅ N S	0.04 ml : 0.5 ml CDCl₃
allyl isothiocyanate

    Assign.     Shift(ppm)

      A             5.83
      B             5.41
      C             5.30
      D             4.147

     Hz     ppm     Int.

    544.06   6.075     62
    539.38   6.023    118
    534.69   5.971     85
    534.19   5.965     89
    529.50   5.913    153
    527.25   5.888    116
    525.00   5.862     83
    522.63   5.836    216
    519.94   5.806     34
    518.06   5.785    164
    517.38   5.777    190
    512.81   5.726    347
    508.38   5.677    201
    492.50   5.500    198
    490.94   5.482    515
    489.69   5.468    638
    488.13   5.451    279
    480.06   5.361    244
    478.50   5.343    566
    477.25   5.329    419
    475.88   5.314    318
    474.13   5.294    332
    472.94   5.281    201
    472.44   5.276    197
    471.38   5.264    104
    470.31   5.252    116
    468.63   5.233    279
    467.44   5.220    355
    465.88   5.202    177
    375.13   4.189    524
    373.69   4.173   1000
    372.06   4.155    548
    370.63   4.139    539
    369.06   4.121    979
    367.38   4.103    507

in CDCl3

liquid film

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