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

33
Patents

198.06406 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07134 136.7
[M+Na]+ 221.05328 146.9
[M-H]- 197.05678 138.4
[M+NH4]+ 216.09788 154.0
[M+K]+ 237.02722 145.9
[M+H-H2O]+ 181.06132 130.8
[M+HCOO]- 243.06226 155.3
[M+CH3COO]- 257.07791 186.7
[M+Na-2H]- 219.03873 138.3
[M]+ 198.06351 137.4
[M]- 198.06461 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