CID 28306168

951624-83-2

Structural Information

Molecular Formula

C₇H₃F₃N₂

SMILES

C1=C(C=NC=C1C(F)(F)F)C#N

InChI

InChI=1S/C7H3F3N2/c8-7(9,10)6-1-5(2-11)3-12-4-6/h1,3-4H

InChIKey

HAWFNLPVIMFXGB-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 172.02483 Da
Monoisotopic Mass: 1.5
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]+	173.032106	127.5
[M+Na]+	195.014048	138.5
[M-H]-	171.017554	125.9
[M+NH4]+	190.058653	144.4
[M+K]+	210.987988	135.7
[M+H-H2O]+	155.022090	112.6
[M+HCOO]-	217.023031	143.4
[M+CH3COO]-	231.038681	190.8
[M+Na-2H]-	192.999496	134.4
[M]+	172.02428142	118.5
[M]-	172.02537858	118.5

Literature stripe

literature stripe

Patent stripe

patents stripe