CID 70835

1-butyltheobromine

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₂

SMILES

CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

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

InChIKey

ZCUPBJOZMPROIJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 236.12732 Da
Monoisotopic Mass: 1.2
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	153.1
[M+Na]+	259.11654	167.5
[M+NH4]+	254.16114	158.9
[M+K]+	275.09048	163.3
[M-H]-	235.12004	152.2
[M+Na-2H]-	257.10199	157.4
[M]+	236.12677	154.7
[M]-	236.12787	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe