CID 250388

5-hydroxyisourate

Structural Information

Molecular Formula

C₅H₄N₄O₄

SMILES

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

InChI

InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)

InChIKey

LTQYPAVLAYVKTK-UHFFFAOYSA-N

Compound name

5-hydroxy-3,7-dihydropurine-2,6,8-trione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 47
References: 189
Patents: 184.02325 Da
Monoisotopic Mass: -2.3
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]+	185.03053	137.6
[M+Na]+	207.01247	147.6
[M-H]-	183.01597	132.1
[M+NH4]+	202.05707	154.0
[M+K]+	222.98641	143.2
[M+H-H2O]+	167.02051	131.6
[M+HCOO]-	229.02145	149.7
[M+CH3COO]-	243.03710	168.8
[M+Na-2H]-	204.99792	142.4
[M]+	184.02270	131.3
[M]-	184.02380	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe