CID 81972

1,3,9-trimethyluric acid

Structural Information

Molecular Formula

C₈H₁₀N₄O₃

SMILES

CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O

InChI

InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)

InChIKey

CWENCZHQIWXCCA-UHFFFAOYSA-N

Compound name

1,3,9-trimethyl-7H-purine-2,6,8-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 54
Patents: 210.07529 Da
Monoisotopic Mass: -0.4
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]+	211.08257	143.7
[M+Na]+	233.06451	158.1
[M+NH4]+	228.10911	148.8
[M+K]+	249.03845	155.6
[M-H]-	209.06801	141.8
[M+Na-2H]-	231.04996	147.3
[M]+	210.07474	144.9
[M]-	210.07584	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe