CID 97045

3-oxo-3-phenylpropionate

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

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

InChI

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

InChIKey

HXUIDZOMTRMIOE-UHFFFAOYSA-N

Compound name

3-oxo-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 2795
Patents: 164.04735 Da
Monoisotopic Mass: 1.2
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	133.0
[M+Na]+	187.03657	144.5
[M+NH4]+	182.08117	140.4
[M+K]+	203.01051	139.7
[M-H]-	163.04007	133.5
[M+Na-2H]-	185.02202	138.9
[M]+	164.04680	134.5
[M]-	164.04790	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe