CID 46317177

158461-54-2

Structural Information

Molecular Formula

C₁₂H₉F₃N₂

SMILES

C1=CC(=CN=C1)C2=C(C=C(C=C2)C(F)(F)F)N

InChI

InChI=1S/C12H9F3N2/c13-12(14,15)9-3-4-10(11(16)6-9)8-2-1-5-17-7-8/h1-7H,16H2

InChIKey

JMJRNKHNVRWDBU-UHFFFAOYSA-N

Compound name

2-pyridin-3-yl-5-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 238.07178 Da
Monoisotopic Mass: 2.7
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]+	239.07906	148.9
[M+Na]+	261.06100	158.2
[M-H]-	237.06450	150.4
[M+NH4]+	256.10560	164.7
[M+K]+	277.03494	153.0
[M+H-H2O]+	221.06904	138.7
[M+HCOO]-	283.06998	168.2
[M+CH3COO]-	297.08563	193.0
[M+Na-2H]-	259.04645	154.8
[M]+	238.07123	142.9
[M]-	238.07233	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe