CID 527328

59361-45-4

Structural Information

Molecular Formula

C₁₄H₁₁F₃N₂O₂

SMILES

COC(=O)C1=C(N=CC=C1)NC2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C14H11F3N2O2/c1-21-13(20)11-6-3-7-18-12(11)19-10-5-2-4-9(8-10)14(15,16)17/h2-8H,1H3,(H,18,19)

InChIKey

GDDOBIMJBJFCTR-UHFFFAOYSA-N

Compound name

methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 296.07727 Da
Monoisotopic Mass: 4.0
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]+	297.084546	163.1
[M+Na]+	319.066488	171.4
[M-H]-	295.069994	164.9
[M+NH4]+	314.111093	176.6
[M+K]+	335.040428	167.3
[M+H-H2O]+	279.074530	152.2
[M+HCOO]-	341.075471	182.0
[M+CH3COO]-	355.091121	203.1
[M+Na-2H]-	317.051936	168.0
[M]+	296.07672142	160.3
[M]-	296.07781858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe