CID 83520

3-hydroxyxanthine

Structural Information

Molecular Formula

C₅H₄N₄O₃

SMILES

C1=NC2=C(N1)C(=O)NC(=O)N2O

InChI

InChI=1S/C5H4N4O3/c10-4-2-3(7-1-6-2)9(12)5(11)8-4/h1,12H,(H,6,7)(H,8,10,11)

InChIKey

WYOFOAXXUITNKN-UHFFFAOYSA-N

Compound name

3-hydroxy-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 20
Patents: 168.02834 Da
Monoisotopic Mass: -1.2
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]+	169.03562	130.5
[M+Na]+	191.01756	143.2
[M+NH4]+	186.06216	135.6
[M+K]+	206.99150	141.6
[M-H]-	167.02106	127.5
[M+Na-2H]-	189.00301	134.5
[M]+	168.02779	131.0
[M]-	168.02889	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe