CID 6211

Barbituric acid

Structural Information

Molecular Formula

C₄H₄N₂O₃

SMILES

C1C(=O)NC(=O)NC1=O

InChI

InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

InChIKey

HNYOPLTXPVRDBG-UHFFFAOYSA-N

Compound name

1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1528
References: 43319
Patents: 128.02219 Da
Monoisotopic Mass: -1.5
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]+	129.02947	124.1
[M+Na]+	151.01141	134.1
[M+NH4]+	146.05601	129.9
[M+K]+	166.98535	130.5
[M-H]-	127.01491	122.1
[M+Na-2H]-	148.99686	126.9
[M]+	128.02164	124.3
[M]-	128.02274	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe