CID 95036

Theophylline-8-butyric acid

Structural Information

Molecular Formula
C11H14N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCC(=O)O
InChI
InChI=1S/C11H14N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h3-5H2,1-2H3,(H,12,13)(H,16,17)
InChIKey
NGBYKZGOXFIONW-UHFFFAOYSA-N
Compound name
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

337
Patents

266.1015 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10878 157.9
[M+Na]+ 289.09072 170.5
[M-H]- 265.09422 156.3
[M+NH4]+ 284.13532 171.3
[M+K]+ 305.06466 165.8
[M+H-H2O]+ 249.09876 150.4
[M+HCOO]- 311.09970 175.7
[M+CH3COO]- 325.11535 193.8
[M+Na-2H]- 287.07617 160.6
[M]+ 266.10095 162.7
[M]- 266.10205 162.7
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.