CID 1917

8-cyclopentyl-1,3-dimethylxanthine

Structural Information

Molecular Formula

C₁₂H₁₆N₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3

InChI

InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)

InChIKey

SCVHFRLUNIOSGI-UHFFFAOYSA-N

Compound name

8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 323
References: 525
Patents: 248.12732 Da
Monoisotopic Mass: 1.6
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]+	249.13460	155.7
[M+Na]+	271.11654	168.5
[M+NH4]+	266.16114	161.8
[M+K]+	287.09048	166.9
[M-H]-	247.12004	155.9
[M+Na-2H]-	269.10199	159.8
[M]+	248.12677	157.3
[M]-	248.12787	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe