CID 97137

8-(2-cyclopentylethyl)theophylline

Structural Information

Molecular Formula

C₁₄H₂₀N₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCC3CCCC3

InChI

InChI=1S/C14H20N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-7-9-5-3-4-6-9/h9H,3-8H2,1-2H3,(H,15,16)

InChIKey

UJPJSYWSTXMOQB-UHFFFAOYSA-N

Compound name

8-(2-cyclopentylethyl)-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 276.15863 Da
Monoisotopic Mass: 2.8
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	164.6
[M+Na]+	299.147848	175.8
[M-H]-	275.151354	167.0
[M+NH4]+	294.192453	180.0
[M+K]+	315.121788	170.4
[M+H-H2O]+	259.155890	156.1
[M+HCOO]-	321.156831	182.8
[M+CH3COO]-	335.172481	176.1
[M+Na-2H]-	297.133296	164.5
[M]+	276.15808142	166.3
[M]-	276.15917858	166.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.