CID 17376

5-allylbarbituric acid

Structural Information

Molecular Formula
C7H8N2O3
SMILES
C=CCC1C(=O)NC(=O)NC1=O
InChI
InChI=1S/C7H8N2O3/c1-2-3-4-5(10)8-7(12)9-6(4)11/h2,4H,1,3H2,(H2,8,9,10,11,12)
InChIKey
JLXDSDWQIIJSHV-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

168.0535 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06078 134.3
[M+Na]+ 191.04272 142.5
[M-H]- 167.04622 132.5
[M+NH4]+ 186.08732 150.9
[M+K]+ 207.01666 138.8
[M+H-H2O]+ 151.05076 128.3
[M+HCOO]- 213.05170 150.9
[M+CH3COO]- 227.06735 173.0
[M+Na-2H]- 189.02817 137.5
[M]+ 168.05295 129.2
[M]- 168.05405 129.2
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