CID 209313

7-(2-hydroxypropoxy)theophylline

Structural Information

Molecular Formula
C10H14N4O4
SMILES
CC(CON1C=NC2=C1C(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C10H14N4O4/c1-6(15)4-18-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
InChIKey
FQDAAPOUQOEUCR-UHFFFAOYSA-N
Compound name
7-(2-hydroxypropoxy)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1015 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10878 153.5
[M+Na]+ 277.09072 166.7
[M-H]- 253.09422 153.4
[M+NH4]+ 272.13532 168.3
[M+K]+ 293.06466 163.7
[M+H-H2O]+ 237.09876 145.9
[M+HCOO]- 299.09970 172.9
[M+CH3COO]- 313.11535 193.9
[M+Na-2H]- 275.07617 157.3
[M]+ 254.10095 160.5
[M]- 254.10205 160.5
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.