CID 89001660

3-(3-ethynyl-phenyl)-propionic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

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

InChI

InChI=1S/C11H10O2/c1-2-9-4-3-5-10(8-9)6-7-11(12)13/h1,3-5,8H,6-7H2,(H,12,13)

InChIKey

JVGBGWGQUAAALV-UHFFFAOYSA-N

Compound name

3-(3-ethynylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 174.06808 Da
Monoisotopic Mass: 2.1
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]+	175.07536	139.0
[M+Na]+	197.05730	148.9
[M-H]-	173.06080	140.1
[M+NH4]+	192.10190	156.5
[M+K]+	213.03124	144.5
[M+H-H2O]+	157.06534	127.7
[M+HCOO]-	219.06628	155.6
[M+CH3COO]-	233.08193	186.6
[M+Na-2H]-	195.04275	142.8
[M]+	174.06753	133.7
[M]-	174.06863	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe