CID 56973315

5-bromo-2-(trifluoromethyl)isonicotinonitrile

Structural Information

Molecular Formula

C₇H₂BrF₃N₂

SMILES

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

InChI

InChI=1S/C7H2BrF3N2/c8-5-3-13-6(7(9,10)11)1-4(5)2-12/h1,3H

InChIKey

XBGQKEABZCTRRT-UHFFFAOYSA-N

Compound name

5-bromo-2-(trifluoromethyl)pyridine-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 249.93535 Da
Monoisotopic Mass: 2.2
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]+	250.94263	137.1
[M+Na]+	272.92457	151.8
[M-H]-	248.92807	137.4
[M+NH4]+	267.96917	154.8
[M+K]+	288.89851	140.4
[M+H-H2O]+	232.93261	128.2
[M+HCOO]-	294.93355	153.2
[M+CH3COO]-	308.94920	200.5
[M+Na-2H]-	270.91002	144.2
[M]+	249.93480	145.5
[M]-	249.93590	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe