2-苯基乙基異硫代氰酸酯(2257-09-2)核磁圖(¹³CNMR)

產(chǎn)品名稱:2-苯基乙基異硫代氰酸酯

CAS:2257-09-2

分子式:C9H9NS

分子量: 163.24

InChI:InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N

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

Mass

MS-NW-8978          
phenethyl isothiocyanate
C9H9NS              (Mass of molecular ion:    163)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.3
      39.0       4.0
      50.0       2.0
      51.0       5.9
      52.0       1.4
      63.0       2.9
      65.0       9.8
      72.0       4.4
      77.0       9.2
      78.0       3.1
      79.0       4.5
      89.0       2.1
      91.0     100.0
      92.0       7.8
     102.0       2.0
     103.0       4.9
     104.0       2.8
     105.0      19.0
     106.0       1.7
     135.0       1.0
     163.0      44.3
     164.0       5.1
     165.0       2.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₉ N S	0.05 ml : 0.5 ml CDCl₃
phenethyl isothiocyanate

    Assign.     Shift(ppm)

      A             7.310
      B             7.254
      C             7.185
      D             3.657
      E             2.931

     Hz     ppm     Int.

   2931.88   7.337    122
   2930.42   7.333    207
   2928.83   7.329    103
   2925.42   7.320    151
   2923.58   7.316    505
   2922.00   7.312    330
   2917.48   7.301    209
   2916.14   7.297    455
   2905.76   7.271    131
   2904.30   7.268    260
   2902.83   7.264    176
   2899.41   7.255     87
   2896.97   7.249    280
   2894.29   7.243     75
   2891.11   7.235     61
   2889.65   7.231     90
   2888.31   7.228     64
   2886.35   7.223     30
   2876.34   7.198    476
   2874.76   7.194    509
   2872.68   7.188    152
   2868.16   7.177    363
   2867.68   7.176    373
   2866.82   7.174    326
   1468.51   3.675    524
   1461.55   3.658   1000
   1454.59   3.640    549
   1178.34   2.949    357
   1171.39   2.932    637
   1164.43   2.914    329

in CDCl3