CID 108713

55441-63-9

Structural Information

Molecular Formula

C₇H₈N₄O₃

SMILES

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

InChI

InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)

InChIKey

HCUXKVFCFSVKHK-UHFFFAOYSA-N

Compound name

3,9-dimethyl-7H-purine-2,6,8-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 196.05965 Da
Monoisotopic Mass: -0.9
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]+	197.066926	138.1
[M+Na]+	219.048868	153.1
[M-H]-	195.052374	137.0
[M+NH4]+	214.093473	154.7
[M+K]+	235.022808	148.1
[M+H-H2O]+	179.056910	131.4
[M+HCOO]-	241.057851	158.0
[M+CH3COO]-	255.073501	178.8
[M+Na-2H]-	217.034316	143.8
[M]+	196.05910142	140.8
[M]-	196.06019858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe