Barbituric acid(67-52-7) MS
Product NameBarbituric acid
CAS67-52-7
Molecular FormulaC4H4N2O3
Molecular Weight128.09
InChIInChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKey HNYOPLTXPVRDBG-UHFFFAOYSA-N
SmilesC1(=O)NC(=O)CC(=O)N1
-
MassMS-NW-0230 barbituric acid C4H4N2O3 (Mass of molecular ion: 128)
Source Temperature: 210 °C Sample Temperature: 0 °C Direct, 75 eV
14.0 3.2 27.0 2.8 28.0 7.0 29.0 3.2 39.0 1.3 40.0 1.8 41.0 5.2 42.0 100.0 43.0 8.4 44.0 6.0 68.0 1.1 69.0 5.5 70.0 4.7 85.0 13.5 100.0 4.0 128.0 51.8 129.0 2.7
90 MHz in DMSO-d6
400 MHz in DMSO-d6
-
1H NMR 89.56 MHz C4 H4 N2 O3 0.045 g : 0.5 ml DMSO-d6 barbituric acid 
Assign. Shift(ppm)
A 11.09 B 3.469
Hz ppm Int.993.25 11.091 215 314.01 3.507 32 310.72 3.470 1000
-
1H NMR 399.65 MHz C4 H4 N2 O3 0.040 g : 0.5 ml DMSO-d6 barbituric acid Assign. Shift(ppm)
A 11.1 B 3.466
Hz ppm Int.4448.20 11.131 523 1385.29 3.467 1000
in DMSO-d6
KBr disc
nujol mull
