CID 73914

4-benzoylbutyric acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

C1=CC=C(C=C1)C(=O)CCCC(=O)O

InChI

InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

Compound name

5-oxo-5-phenylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 563
Patents: 192.07864 Da
Monoisotopic Mass: 1.7
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]+	193.08592	141.3
[M+Na]+	215.06786	147.4
[M-H]-	191.07136	143.2
[M+NH4]+	210.11246	159.7
[M+K]+	231.04180	145.4
[M+H-H2O]+	175.07590	135.4
[M+HCOO]-	237.07684	162.8
[M+CH3COO]-	251.09249	180.7
[M+Na-2H]-	213.05331	145.4
[M]+	192.07809	141.7
[M]-	192.07919	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe