CID 67574

4-chloro-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula

C₇H₅ClF₃N

SMILES

C1=CC(=C(C=C1N)C(F)(F)F)Cl

InChI

InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2

InChIKey

ASPDJZINBYYZRU-UHFFFAOYSA-N

Compound name

4-chloro-3-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 2735
Patents: 195.00626 Da
Monoisotopic Mass: 3.5
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]+	196.01354	136.1
[M+Na]+	217.99548	146.2
[M+NH4]+	213.04008	142.8
[M+K]+	233.96942	140.7
[M-H]-	193.99898	134.2
[M+Na-2H]-	215.98093	141.3
[M]+	195.00571	137.0
[M]-	195.00681	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe