CID 70557

7-butyltheophylline

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₂

SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C11H16N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h7H,4-6H2,1-3H3

InChIKey

CPRWWXKLQNLTSZ-UHFFFAOYSA-N

Compound name

7-butyl-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 33
Patents: 236.12732 Da
Monoisotopic Mass: 0.7
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	152.2
[M+Na]+	259.11654	166.2
[M-H]-	235.12004	153.0
[M+NH4]+	254.16114	168.7
[M+K]+	275.09048	162.0
[M+H-H2O]+	219.12458	144.2
[M+HCOO]-	281.12552	173.4
[M+CH3COO]-	295.14117	194.1
[M+Na-2H]-	257.10199	156.8
[M]+	236.12677	159.1
[M]-	236.12787	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe