CID 522170

654-70-6

Structural Information

Molecular Formula

C₈H₅F₃N₂

SMILES

C1=CC(=C(C=C1N)C(F)(F)F)C#N

InChI

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

InChIKey

PMDYLCUKSLBUHO-UHFFFAOYSA-N

Compound name

4-amino-2-(trifluoromethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1969
Patents: 186.04048 Da
Monoisotopic Mass: 1.8
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]+	187.047756	134.8
[M+Na]+	209.029698	145.6
[M-H]-	185.033204	134.5
[M+NH4]+	204.074303	152.3
[M+K]+	225.003638	142.4
[M+H-H2O]+	169.037740	120.8
[M+HCOO]-	231.038681	152.0
[M+CH3COO]-	245.054331	195.9
[M+Na-2H]-	207.015146	139.6
[M]+	186.03993142	124.5
[M]-	186.04102858	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe