CID 72871

3-benzoylpropionic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1=CC=C(C=C1)C(=O)CCC(=O)O

InChI

InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

InChIKey

KMQLIDDEQAJAGJ-UHFFFAOYSA-N

Compound name

4-oxo-4-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 17
References: 2036
Patents: 178.06299 Da
Monoisotopic Mass: 1.3
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]+	179.07027	136.6
[M+Na]+	201.05221	143.1
[M-H]-	177.05571	138.7
[M+NH4]+	196.09681	155.6
[M+K]+	217.02615	141.3
[M+H-H2O]+	161.06025	130.9
[M+HCOO]-	223.06119	158.4
[M+CH3COO]-	237.07684	177.7
[M+Na-2H]-	199.03766	141.3
[M]+	178.06244	136.6
[M]-	178.06354	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe