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]+ 279.14516 162.2
[M+Na]+ 301.12710 174.9
[M-H]- 277.13060 166.5
[M+NH4]+ 296.17170 178.4
[M+K]+ 317.10104 171.1
[M+H-H2O]+ 261.13514 154.0
[M+HCOO]- 323.13608 182.3
[M+CH3COO]- 337.15173 200.1
[M+Na-2H]- 299.11255 162.5
[M]+ 278.13733 167.2
[M]- 278.13843 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.