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: 103
Patents: 168.0535 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	169.06078	136.2
[M+Na]+	191.04272	146.1
[M+NH4]+	186.08732	141.3
[M+K]+	207.01666	141.9
[M-H]-	167.04622	133.9
[M+Na-2H]-	189.02817	138.0
[M]+	168.05295	136.4
[M]-	168.05405	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe