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: 30
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]+	169.035616	129.8
[M+Na]+	191.017558	143.2
[M-H]-	167.021064	126.9
[M+NH4]+	186.062163	146.2
[M+K]+	206.991498	138.4
[M+H-H2O]+	151.025600	123.0
[M+HCOO]-	213.026541	148.8
[M+CH3COO]-	227.042191	142.9
[M+Na-2H]-	189.003006	137.6
[M]+	168.02779142	129.8
[M]-	168.02888858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe