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

619
Patents

248.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.134596 155.7
[M+Na]+ 271.116538 167.8
[M-H]- 247.120044 158.5
[M+NH4]+ 266.161143 172.2
[M+K]+ 287.090478 162.9
[M+H-H2O]+ 231.124580 147.6
[M+HCOO]- 293.125521 174.5
[M+CH3COO]- 307.141171 168.1
[M+Na-2H]- 269.101986 156.6
[M]+ 248.12677142 156.8
[M]- 248.12786858 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe