CID 215891

36701-89-0

Structural Information

Molecular Formula

C₁₃H₈F₃NO₃

SMILES

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

InChI

InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)

InChIKey

OBRGOFGSXWAVNZ-UHFFFAOYSA-N

Compound name

2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 53
Patents: 283.04562 Da
Monoisotopic Mass: 3.1
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]+	284.052896	157.5
[M+Na]+	306.034838	166.4
[M-H]-	282.038344	158.2
[M+NH4]+	301.079443	171.0
[M+K]+	322.008778	162.4
[M+H-H2O]+	266.042880	147.3
[M+HCOO]-	328.043821	174.4
[M+CH3COO]-	342.059471	195.5
[M+Na-2H]-	304.020286	162.1
[M]+	283.04507142	154.7
[M]-	283.04616858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe