CID 259404

3-(4-methylphenyl)prop-2-ynoic acid

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

CC1=CC=C(C=C1)C#CC(=O)O

InChI

InChI=1S/C10H8O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,1H3,(H,11,12)

InChIKey

DVXIRBTZXZKOPP-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 160.05243 Da
Monoisotopic Mass: 2.4
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]+	161.05971	133.5
[M+Na]+	183.04165	145.8
[M+NH4]+	178.08625	138.0
[M+K]+	199.01559	137.0
[M-H]-	159.04515	126.8
[M+Na-2H]-	181.02710	136.9
[M]+	160.05188	132.5
[M]-	160.05298	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe