1,3-Dimethyl-2-thiohydantoin(1801-62-3) MS
Product Name1,3-Dimethyl-2-thiohydantoin
CAS1801-62-3
Molecular FormulaC5H8N2OS
Molecular Weight144.2
InChIInChI=1S/C5H8N2OS/c1-6-3-4(8)7(2)5(6)9/h3H2,1-2H3
InChIKey GKWNLFPHQCFFQJ-UHFFFAOYSA-N
SmilesC1(=S)N(C)CC(=O)N1C
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MassMS-IW-9536 1,3-dimethyl-2-thioxo-4-imidazolidinone C5H8N2OS (Mass of molecular ion: 144)
Source Temperature: 120 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 5.5 28.0 3.4 30.0 3.2 40.0 1.5 41.0 2.7 42.0 27.9 43.0 26.1 44.0 36.1 45.0 4.9 46.0 1.7 57.0 1.2 58.0 1.2 69.0 7.3 70.0 2.2 71.0 1.1 72.0 9.9 73.0 10.7 74.0 15.3 75.0 1.5 84.0 1.5 87.0 2.0 88.0 3.3 89.0 3.2 115.0 1.6 116.0 3.4 144.0 100.0 145.0 8.1 146.0 4.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H8 N2 O S 0.038 g : 0.5 ml CDCl3 1,3-dimethyl-2-thioxo-4-imidazolidinone 
Assign. Shift(ppm)
A 4.053 B 3.347 C 3.242
Hz ppm Int.1620.00 4.054 461 1337.77 3.348 725 1295.90 3.243 1000
in CDCl3
KBr disc
nujol mull
