CID 53403825

2-(trifluoromethyl)isonicotinonitrile

Structural Information

Molecular Formula

C₇H₃F₃N₂

SMILES

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

InChI

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

InChIKey

MLFFNKLBERSEPF-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)pyridine-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 65
Patents: 172.02483 Da
Monoisotopic Mass: 1.3
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]+	173.03211	139.1
[M+Na]+	195.01405	149.6
[M+NH4]+	190.05865	142.0
[M+K]+	210.98799	140.7
[M-H]-	171.01755	129.2
[M+Na-2H]-	192.99950	141.9
[M]+	172.02428	136.9
[M]-	172.02538	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe