CID 50851127

765298-04-2

Structural Information

Molecular Formula

C₈H₅F₃N₂

SMILES

C1=CC(=NC=C1CC#N)C(F)(F)F

InChI

InChI=1S/C8H5F3N2/c9-8(10,11)7-2-1-6(3-4-12)5-13-7/h1-2,5H,3H2

InChIKey

MUURVYOEMFYHRI-UHFFFAOYSA-N

Compound name

2-[6-(trifluoromethyl)pyridin-3-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 186.04048 Da
Monoisotopic Mass: 1.4
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]+	187.04776	143.0
[M+Na]+	209.02970	153.3
[M+NH4]+	204.07430	145.7
[M+K]+	225.00364	144.1
[M-H]-	185.03320	132.9
[M+Na-2H]-	207.01515	145.4
[M]+	186.03993	140.7
[M]-	186.04103	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe