CID 69732

2-oxo-4-phenylbutanoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

PPKAIMDMNWBOKN-UHFFFAOYSA-N

Compound name

2-oxo-4-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 863
Patents: 178.06299 Da
Monoisotopic Mass: 1.6
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]+	179.070266	136.6
[M+Na]+	201.052208	143.1
[M-H]-	177.055714	138.7
[M+NH4]+	196.096813	155.6
[M+K]+	217.026148	141.3
[M+H-H2O]+	161.060250	130.9
[M+HCOO]-	223.061191	158.4
[M+CH3COO]-	237.076841	177.7
[M+Na-2H]-	199.037656	141.3
[M]+	178.06244142	136.6
[M]-	178.06353858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe