CID 63884585

1482276-13-0

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

C1=CC=C(C=C1)OCC2=CC(=NC=C2)C(=O)O

InChI

InChI=1S/C13H11NO3/c15-13(16)12-8-10(6-7-14-12)9-17-11-4-2-1-3-5-11/h1-8H,9H2,(H,15,16)

InChIKey

MIPVDBJDVPPRQZ-UHFFFAOYSA-N

Compound name

4-(phenoxymethyl)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 229.0739 Da
Monoisotopic Mass: 2.2
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	148.7
[M+Na]+	252.06312	156.0
[M-H]-	228.06662	152.8
[M+NH4]+	247.10772	164.2
[M+K]+	268.03706	152.9
[M+H-H2O]+	212.07116	140.6
[M+HCOO]-	274.07210	170.4
[M+CH3COO]-	288.08775	186.4
[M+Na-2H]-	250.04857	155.0
[M]+	229.07335	149.4
[M]-	229.07445	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe