CID 52354

8-(cyclopentyloxy)caffeine

Structural Information

Molecular Formula
C13H18N4O3
SMILES
CN1C2=C(N=C1OC3CCCC3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C13H18N4O3/c1-15-9-10(16(2)13(19)17(3)11(9)18)14-12(15)20-8-6-4-5-7-8/h8H,4-7H2,1-3H3
InChIKey
DBMKBAZKDMFYLG-UHFFFAOYSA-N
Compound name
8-cyclopentyloxy-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

278.13788 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.145156 162.2
[M+Na]+ 301.127098 174.9
[M-H]- 277.130604 166.5
[M+NH4]+ 296.171703 178.4
[M+K]+ 317.101038 171.1
[M+H-H2O]+ 261.135140 154.0
[M+HCOO]- 323.136081 182.3
[M+CH3COO]- 337.151731 200.1
[M+Na-2H]- 299.112546 162.5
[M]+ 278.13733142 167.2
[M]- 278.13842858 167.2
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

No patent data available for this compound.