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

323
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 159.4
[M+Na]+ 289.09072 171.4
[M+NH4]+ 284.13532 162.9
[M+K]+ 305.06466 169.7
[M-H]- 265.09422 156.1
[M+Na-2H]- 287.07617 161.1
[M]+ 266.10095 159.7
[M]- 266.10205 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe