CID 89976

7-ethyltheophylline

Structural Information

Molecular Formula

C₉H₁₂N₄O₂

SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

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

InChIKey

RPOQNHMXOPWCEK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 145
Patents: 208.09602 Da
Monoisotopic Mass: -0.2
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]+	209.103296	142.9
[M+Na]+	231.085238	157.9
[M-H]-	207.088744	144.2
[M+NH4]+	226.129843	160.6
[M+K]+	247.059178	154.2
[M+H-H2O]+	191.093280	135.4
[M+HCOO]-	253.094221	164.9
[M+CH3COO]-	267.109871	188.1
[M+Na-2H]-	229.070686	148.6
[M]+	208.09547142	149.3
[M]-	208.09656858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe