CID 118884

8-(4-hydroxybutyl)theophylline

Structural Information

Molecular Formula
C11H16N4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCCO
InChI
InChI=1S/C11H16N4O3/c1-14-9-8(10(17)15(2)11(14)18)12-7(13-9)5-3-4-6-16/h16H,3-6H2,1-2H3,(H,12,13)
InChIKey
NIAMBTSPHJKHDH-UHFFFAOYSA-N
Compound name
8-(4-hydroxybutyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

252.12224 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12952 156.7
[M+Na]+ 275.11146 169.6
[M-H]- 251.11496 154.9
[M+NH4]+ 270.15606 171.1
[M+K]+ 291.08540 164.4
[M+H-H2O]+ 235.11950 149.1
[M+HCOO]- 297.12044 175.1
[M+CH3COO]- 311.13609 191.4
[M+Na-2H]- 273.09691 160.4
[M]+ 252.12169 161.4
[M]- 252.12279 161.4
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

patents stripe