CID 69860

1,3-dimethylbarbituric acid

Structural Information

Molecular Formula
C6H8N2O3
SMILES
CN1C(=O)CC(=O)N(C1=O)C
InChI
InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
InChIKey
VVSASNKOFCZVES-UHFFFAOYSA-N
Compound name
1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

6072
Patents

156.0535 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.06078 128.0
[M+Na]+ 179.04272 138.2
[M-H]- 155.04622 129.6
[M+NH4]+ 174.08732 147.0
[M+K]+ 195.01666 137.3
[M+H-H2O]+ 139.05076 122.0
[M+HCOO]- 201.05170 147.8
[M+CH3COO]- 215.06735 177.0
[M+Na-2H]- 177.02817 132.2
[M]+ 156.05295 127.5
[M]- 156.05405 127.5
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