CID 247395

2227-57-8

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

COC1=CC=C(C=C1)C#CC(=O)O

InChI

InChI=1S/C10H8O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,1H3,(H,11,12)

InChIKey

AYEMXGNOKZRIOC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 176.04735 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]+	177.05463	136.3
[M+Na]+	199.03657	148.1
[M+NH4]+	194.08117	140.2
[M+K]+	215.01051	139.7
[M-H]-	175.04007	129.1
[M+Na-2H]-	197.02202	139.2
[M]+	176.04680	135.0
[M]-	176.04790	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe