CID 2760511

2-(3'-pyridyl)phenylacetic acid

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

C1=CC=C(C(=C1)CC(=O)O)C2=CN=CC=C2

InChI

InChI=1S/C13H11NO2/c15-13(16)8-10-4-1-2-6-12(10)11-5-3-7-14-9-11/h1-7,9H,8H2,(H,15,16)

InChIKey

PMPVQDCSSJCWGH-UHFFFAOYSA-N

Compound name

2-(2-pyridin-3-ylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 213.07898 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]+	214.086256	145.6
[M+Na]+	236.068198	153.1
[M-H]-	212.071704	149.7
[M+NH4]+	231.112803	161.8
[M+K]+	252.042138	149.3
[M+H-H2O]+	196.076240	137.8
[M+HCOO]-	258.077181	167.1
[M+CH3COO]-	272.092831	184.3
[M+Na-2H]-	234.053646	151.9
[M]+	213.07843142	144.8
[M]-	213.07952858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe