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

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]+	277.165906	164.2
[M+Na]+	299.147848	176.7
[M-H]-	275.151354	168.3
[M+NH4]+	294.192453	180.5
[M+K]+	315.121788	172.0
[M+H-H2O]+	259.155890	155.8
[M+HCOO]-	321.156831	183.8
[M+CH3COO]-	335.172481	176.7
[M+Na-2H]-	297.133296	163.8
[M]+	276.15808142	168.1
[M]-	276.15917858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.