Pseudothiohydantoin(556-90-1) 13C NMR
Product NamePseudothiohydantoin
CAS556-90-1
Molecular FormulaC3H4N2OS
Molecular Weight116.14
InChIInChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
InChIKey HYMJHROUVPWYNQ-UHFFFAOYSA-N
SmilesS1CC(=O)N=C1N
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MassMS-NW-7860 2-imino-4-thiazolidinone C3H4N2OS (Mass of molecular ion: 116)
Source Temperature: 190 °C Sample Temperature: 170 °C Direct, 75 eV
13.0 2.0 14.0 5.3 15.0 1.0 18.0 2.8 27.0 2.8 28.0 11.4 29.0 1.8 32.0 3.3 33.0 1.6 40.0 1.4 41.0 6.8 42.0 45.4 43.0 100.0 44.0 3.9 45.0 27.5 46.0 84.3 47.0 10.3 48.0 4.8 58.0 1.1 59.0 3.3 60.0 3.7 69.0 10.0 70.0 9.4 72.0 1.1 73.0 1.8 74.0 7.4 88.0 2.9 116.0 92.4 117.0 5.5 118.0 4.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C3 H4 N2 O S 0.034 g : 0.5 ml DMSO 2-imino-4-thiazolidinone 
Assign. Shift(ppm)
A *1 9.0 B *1 8.7 C 3.902
Hz ppm Int.803.31 8.970 68 783.13 8.745 71 357.50 3.992 24 349.56 3.904 1000 345.06 3.853 23
DMSO-d6
KBr disc
nujol mull
