CID 50942

Doxofylline

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₄

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3

InChI

InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

InChIKey

HWXIGFIVGWUZAO-UHFFFAOYSA-N

Compound name

7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 130
References: 3082
Patents: 266.1015 Da
Monoisotopic Mass: -0.9
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]+	267.10878	156.6
[M+Na]+	289.09072	169.5
[M-H]-	265.09422	161.9
[M+NH4]+	284.13532	170.2
[M+K]+	305.06466	168.4
[M+H-H2O]+	249.09876	148.9
[M+HCOO]-	311.09970	175.6
[M+CH3COO]-	325.11535	169.9
[M+Na-2H]-	287.07617	159.2
[M]+	266.10095	163.0
[M]-	266.10205	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe