CID 11804

3-methyluric acid

Structural Information

Molecular Formula

C₆H₆N₄O₃

SMILES

CN1C2=C(C(=O)NC1=O)NC(=O)N2

InChI

InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)

InChIKey

ODCYDGXXCHTFIR-UHFFFAOYSA-N

Compound name

3-methyl-7,9-dihydropurine-2,6,8-trione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 101
Patents: 182.04399 Da
Monoisotopic Mass: -1.1
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]+	183.05127	134.4
[M+Na]+	205.03321	148.5
[M-H]-	181.03671	131.7
[M+NH4]+	200.07781	150.5
[M+K]+	221.00715	142.9
[M+H-H2O]+	165.04125	127.8
[M+HCOO]-	227.04219	153.2
[M+CH3COO]-	241.05784	172.3
[M+Na-2H]-	203.01866	140.8
[M]+	182.04344	134.5
[M]-	182.04454	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe