CID 2801048

54629-15-1

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

CC1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C13H11NO3/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)

InChIKey

KSZLPVGPJCYPCJ-UHFFFAOYSA-N

Compound name

2-(4-methylphenoxy)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 229.0739 Da
Monoisotopic Mass: 2.6
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]+	230.08118	148.4
[M+Na]+	252.06312	156.7
[M-H]-	228.06662	153.0
[M+NH4]+	247.10772	164.3
[M+K]+	268.03706	153.6
[M+H-H2O]+	212.07116	140.6
[M+HCOO]-	274.07210	170.2
[M+CH3COO]-	288.08775	187.6
[M+Na-2H]-	250.04857	154.1
[M]+	229.07335	149.6
[M]-	229.07445	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe