CID 439974

Xanthine-8-carboxylate

Structural Information

Molecular Formula

C₆H₄N₄O₄

SMILES

C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O

InChI

InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)

InChIKey

VRZJGNXBSRQZGM-UHFFFAOYSA-N

Compound name

2,6-dioxo-3,7-dihydropurine-8-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 196.02325 Da
Monoisotopic Mass: -0.9
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]+	197.03053	136.7
[M+Na]+	219.01247	148.9
[M-H]-	195.01597	132.5
[M+NH4]+	214.05707	151.0
[M+K]+	234.98641	143.7
[M+H-H2O]+	179.02051	130.0
[M+HCOO]-	241.02145	153.2
[M+CH3COO]-	255.03710	171.9
[M+Na-2H]-	216.99792	142.5
[M]+	196.02270	135.4
[M]-	196.02380	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe