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

132
References

3405
Patents

266.1015 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.