3,4-DIMETHOXYPHENYL ISOTHIOCYANATE(33904-04-0) MS
Product Name3,4-DIMETHOXYPHENYL ISOTHIOCYANATE
CAS33904-04-0
Molecular FormulaC9H9NO2S
Molecular Weight195.24
InChIInChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3
InChIKey LHPZZVZPOZPDDB-UHFFFAOYSA-N
SmilesC1(OC)=CC=C(N=C=S)C=C1OC
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MassMS-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
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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
KBr disk
Nujol
