CID 118796883

1,3,7-trimethyl-5-hydroxyisourate

Structural Information

Molecular Formula

C₈H₁₀N₄O₄

SMILES

CN1C2=NC(=O)N(C2(C(=O)N(C1=O)C)O)C

InChI

InChI=1S/C8H10N4O4/c1-10-4-8(16,12(3)6(14)9-4)5(13)11(2)7(10)15/h16H,1-3H3

InChIKey

XNXQVRHXDIDGDT-UHFFFAOYSA-N

Compound name

5-hydroxy-1,3,7-trimethylpurine-2,6,8-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 226.0702 Da
Monoisotopic Mass: -1.8
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]+	227.07748	146.3
[M+Na]+	249.05942	158.9
[M-H]-	225.06292	145.5
[M+NH4]+	244.10402	164.1
[M+K]+	265.03336	156.4
[M+H-H2O]+	209.06746	140.3
[M+HCOO]-	271.06840	161.9
[M+CH3COO]-	285.08405	188.5
[M+Na-2H]-	247.04487	149.2
[M]+	226.06965	147.8
[M]-	226.07075	147.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.