CID 69475

Phenylpropiolic acid

Structural Information

Molecular Formula

C₉H₆O₂

SMILES

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

InChI

InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)

InChIKey

XNERWVPQCYSMLC-UHFFFAOYSA-N

Compound name

3-phenylprop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 31
References: 2040
Patents: 146.03677 Da
Monoisotopic Mass: 2.0
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]+	147.04405	130.9
[M+Na]+	169.02599	143.0
[M+NH4]+	164.07059	135.6
[M+K]+	184.99993	134.2
[M-H]-	145.02949	124.2
[M+Na-2H]-	167.01144	134.6
[M]+	146.03622	129.8
[M]-	146.03732	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe