CID 93219

1-ethyltheobromine

Structural Information

Molecular Formula

C₉H₁₂N₄O₂

SMILES

CCN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

InChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3

InChIKey

KRVVZPXPQUPXJE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 208.09602 Da
Monoisotopic Mass: 0.3
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]+	209.10330	144.2
[M+Na]+	231.08524	159.0
[M+NH4]+	226.12984	150.3
[M+K]+	247.05918	155.3
[M-H]-	207.08874	143.4
[M+Na-2H]-	229.07069	149.0
[M]+	208.09547	145.9
[M]-	208.09657	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe