33904-04-0

3,4-二甲氧基苯基异硫氰酸酯(33904-04-0)质谱(MS)

产品名称:3,4-二甲氧基苯基异硫氰酸酯

CAS:33904-04-0

分子式:C9H9NO2S

分子量: 195.24

InChI:InChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3

InChIKey: LHPZZVZPOZPDDB-UHFFFAOYSA-N

Smiles:C1(OC)=CC=C(N=C=S)C=C1OC

Mass

MS-KW-0193          
3,4-dimethoxyphenyl isothiocyanate
C9H9NO2S            (Mass of molecular ion:    195)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      15.0       1.4
      28.0       1.0
      38.0       1.1
      39.0       1.6
      45.0       1.2
      50.0       2.2
      51.0       3.3
      53.0       1.4
      62.0       1.2
      63.0       2.6
      64.0       1.5
      65.0       3.6
      66.0       2.0
      70.0       2.0
      77.0       1.9
      78.0       1.1
      79.0       2.9
      80.0       1.4
      82.0       1.1
      83.0       3.2
      86.0       1.3
      89.0       1.0
      90.0       1.2
      93.0       6.1
      94.0      18.8
      95.0       2.1
      97.5       3.5
     109.0       4.4
     119.0       1.0
     121.0       1.5
     122.0       3.2
     123.0       1.2
     124.0       2.5
     134.0       4.5
     137.0       3.9
     149.0       1.2
     150.0       2.5
     152.0      10.8
     153.0       1.0
     179.0       1.2
     180.0      40.3
     181.0       4.3
     182.0       2.2
     195.0     100.0
     196.0      11.5
     197.0       5.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₉ N O₂ S	0.038 g : 0.5 ml CDCl₃
3,4-dimethoxyphenyl isothiocyanate

    Assign.     Shift(ppm)

      A             6.815
      B             6.790
      C             6.734
      D     *1      3.878
      E     *1      3.867

     Hz     ppm     Int.

   2731.57   6.835     64
   2729.37   6.830     67
   2723.02   6.814    197
   2720.83   6.809    232
   2715.58   6.795    247
   2707.03   6.774     72
   2692.50   6.738    172
   2690.31   6.732    153
   1556.88   3.896     25
   1549.80   3.878   1000
   1545.65   3.868    933

in CDCl3