CID 274616

5-acetyl-1,3-dimethylbarbituric acid

Structural Information

Molecular Formula
C8H10N2O4
SMILES
CC(=O)C1C(=O)N(C(=O)N(C1=O)C)C
InChI
InChI=1S/C8H10N2O4/c1-4(11)5-6(12)9(2)8(14)10(3)7(5)13/h5H,1-3H3
InChIKey
OWMWKCXXKFMEPC-UHFFFAOYSA-N
Compound name
5-acetyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

198.06406 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.071336 136.7
[M+Na]+ 221.053278 146.9
[M-H]- 197.056784 138.4
[M+NH4]+ 216.097883 154.0
[M+K]+ 237.027218 145.9
[M+H-H2O]+ 181.061320 130.8
[M+HCOO]- 243.062261 155.3
[M+CH3COO]- 257.077911 186.7
[M+Na-2H]- 219.038726 138.3
[M]+ 198.06351142 137.4
[M]- 198.06460858 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe