CID 17995918

82448-39-3

Structural Information

Molecular Formula

C₇H₈N₄O₂

SMILES

CC1=NC2=C(N1)C(=O)NC(=O)N2C

InChI

InChI=1S/C7H8N4O2/c1-3-8-4-5(9-3)11(2)7(13)10-6(4)12/h1-2H3,(H,8,9)(H,10,12,13)

InChIKey

PMVNCSJILAJACU-UHFFFAOYSA-N

Compound name

3,8-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 659
Patents: 180.06473 Da
Monoisotopic Mass: -0.3
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]+	181.07201	135.8
[M+Na]+	203.05395	149.9
[M-H]-	179.05745	134.3
[M+NH4]+	198.09855	152.9
[M+K]+	219.02789	144.9
[M+H-H2O]+	163.06199	128.9
[M+HCOO]-	225.06293	155.4
[M+CH3COO]-	239.07858	149.2
[M+Na-2H]-	201.03940	142.3
[M]+	180.06418	137.4
[M]-	180.06528	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe