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 155.2
[M+Na]+ 277.09072 167.9
[M+NH4]+ 272.13532 159.5
[M+K]+ 293.06466 166.3
[M-H]- 253.09422 152.7
[M+Na-2H]- 275.07617 157.9
[M]+ 254.10095 155.9
[M]- 254.10205 155.9
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.