CID 65681

Isbufylline

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₂

SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3

InChIKey

WHUWQSQEVISUMC-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 29
References: 254
Patents: 236.12732 Da
Monoisotopic Mass: 0.8
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]+	237.13460	151.8
[M+Na]+	259.11654	165.6
[M-H]-	235.12004	152.9
[M+NH4]+	254.16114	168.3
[M+K]+	275.09048	161.9
[M+H-H2O]+	219.12458	144.1
[M+HCOO]-	281.12552	172.1
[M+CH3COO]-	295.14117	195.0
[M+Na-2H]-	257.10199	155.4
[M]+	236.12677	158.3
[M]-	236.12787	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe