CID 79839

Theophylline, 8-isobutyl-

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₂

SMILES

CC(C)CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C11H16N4O2/c1-6(2)5-7-12-8-9(13-7)14(3)11(17)15(4)10(8)16/h6H,5H2,1-4H3,(H,12,13)

InChIKey

NOEMEJJCNDUHJT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 288
Patents: 236.12732 Da
Monoisotopic Mass: 1.6
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	153.4
[M+Na]+	259.11654	166.9
[M+NH4]+	254.16114	158.7
[M+K]+	275.09048	163.9
[M-H]-	235.12004	151.8
[M+Na-2H]-	257.10199	156.7
[M]+	236.12677	154.6
[M]-	236.12787	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe