CID 95025

8-butyltheophylline

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₂

SMILES

CCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C11H16N4O2/c1-4-5-6-7-12-8-9(13-7)14(2)11(17)15(3)10(8)16/h4-6H2,1-3H3,(H,12,13)

InChIKey

VPISOLDSBFMXDM-UHFFFAOYSA-N

Compound name

8-butyl-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 236.12732 Da
Monoisotopic Mass: 1.7
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]+	237.13460	153.2
[M+Na]+	259.11654	166.8
[M-H]-	235.12004	152.7
[M+NH4]+	254.16114	169.0
[M+K]+	275.09048	161.7
[M+H-H2O]+	219.12458	145.5
[M+HCOO]-	281.12552	172.9
[M+CH3COO]-	295.14117	191.6
[M+Na-2H]-	257.10199	157.3
[M]+	236.12677	158.3
[M]-	236.12787	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe