CID 13013468

4-phenoxybut-2-ynoic acid

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

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

InChI

InChI=1S/C10H8O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,11,12)

InChIKey

DNPROWPENSPRLT-UHFFFAOYSA-N

Compound name

4-phenoxybut-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.04735 Da
Monoisotopic Mass: 1.9
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	137.7
[M+Na]+	199.03657	149.2
[M+NH4]+	194.08117	141.7
[M+K]+	215.01051	140.6
[M-H]-	175.04007	130.5
[M+Na-2H]-	197.02202	140.8
[M]+	176.04680	136.3
[M]-	176.04790	136.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.