CID 997

Phenylpyruvic acid

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

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

InChI

InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

InChIKey

BTNMPGBKDVTSJY-UHFFFAOYSA-N

Compound name

2-oxo-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 498
References: 10939
Patents: 164.04735 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]+	165.05463	131.8
[M+Na]+	187.03657	138.8
[M-H]-	163.04007	134.2
[M+NH4]+	182.08117	151.4
[M+K]+	203.01051	137.3
[M+H-H2O]+	147.04461	126.4
[M+HCOO]-	209.04555	154.0
[M+CH3COO]-	223.06120	174.7
[M+Na-2H]-	185.02202	137.1
[M]+	164.04680	131.5
[M]-	164.04790	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe