CID 2779488

327-74-2

Structural Information

Molecular Formula

C₈H₅F₃N₂

SMILES

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

InChI

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

InChIKey

MWLZJOBGDXBMBP-UHFFFAOYSA-N

Compound name

4-amino-3-(trifluoromethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 194
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]+	187.04776	142.6
[M+Na]+	209.02970	152.2
[M+NH4]+	204.07430	145.5
[M+K]+	225.00364	143.5
[M-H]-	185.03320	133.4
[M+Na-2H]-	207.01515	144.6
[M]+	186.03993	140.4
[M]-	186.04103	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe