Cyanoacetylurea(1448-98-2) MS
Product NameCyanoacetylurea
CAS1448-98-2
Molecular FormulaC4H5N3O2
Molecular Weight127.1
InChIInChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)
InChIKey QJGRPCPCQQPZLZ-UHFFFAOYSA-N
SmilesC(NC(N)=O)(=O)CC#N
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MassMS-NW-8006 (cyanoacetyl)urea C4H5N3O2 (Mass of molecular ion: 127)
Source Temperature: 190 °C Sample Temperature: 130 °C Direct, 75 eV
14.0 1.5 16.0 5.0 17.0 5.3 18.0 2.3 27.0 1.3 28.0 4.4 29.0 1.9 38.0 2.1 39.0 4.6 40.0 16.3 41.0 33.0 42.0 4.3 43.0 7.2 44.0 100.0 45.0 1.5 60.0 1.0 67.0 2.0 68.0 7.7 70.0 1.7 84.0 20.8 85.0 1.2 87.0 3.7 127.0 3.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C4 H5 N3 O2 0.038 g : 0.5 ml DMSO-d6 (cyanoacetyl)urea 
Assign. Shift(ppm)
A 10.4 B 7.4 C 3.909
Hz ppm Int.4156.59 10.401 178 2942.75 7.364 186 1562.41 3.910 1000
in DMSO-d6
KBr disc
nujol mull
