CID 52353

8-(cyclopentylmethyl)caffeine

Structural Information

Molecular Formula
C14H20N4O2
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3CCCC3
InChI
InChI=1S/C14H20N4O2/c1-16-10(8-9-6-4-5-7-9)15-12-11(16)13(19)18(3)14(20)17(12)2/h9H,4-8H2,1-3H3
InChIKey
SULCDSJHCRJOLW-UHFFFAOYSA-N
Compound name
8-(cyclopentylmethyl)-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.15863 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16591 164.2
[M+Na]+ 299.14785 176.7
[M-H]- 275.15135 168.3
[M+NH4]+ 294.19245 180.5
[M+K]+ 315.12179 172.0
[M+H-H2O]+ 259.15589 155.8
[M+HCOO]- 321.15683 183.8
[M+CH3COO]- 335.17248 176.7
[M+Na-2H]- 297.13330 163.8
[M]+ 276.15808 168.1
[M]- 276.15918 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.