CID 23873

1,3-dimethyl-5-ethylbarbituric acid

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CCC1C(=O)N(C(=O)N(C1=O)C)C
InChI
InChI=1S/C8H12N2O3/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h5H,4H2,1-3H3
InChIKey
QBCQXNDNMOHQIU-UHFFFAOYSA-N
Compound name
5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

631
Patents

184.0848 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 136.4
[M+Na]+ 207.074018 146.7
[M-H]- 183.077524 138.0
[M+NH4]+ 202.118623 154.6
[M+K]+ 223.047958 145.3
[M+H-H2O]+ 167.082060 130.4
[M+HCOO]- 229.083001 155.6
[M+CH3COO]- 243.098651 184.4
[M+Na-2H]- 205.059466 138.9
[M]+ 184.08425142 137.0
[M]- 184.08534858 137.0
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