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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe