CID 10420625

22753-82-8

Structural Information

Molecular Formula

C₈H₇ClF₃N

SMILES

C1=CC(=CC=C1NCC(F)(F)F)Cl

InChI

InChI=1S/C8H7ClF3N/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4,13H,5H2

InChIKey

IPGVRHNLRNFLOP-UHFFFAOYSA-N

Compound name

4-chloro-N-(2,2,2-trifluoroethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 209.02191 Da
Monoisotopic Mass: 3.6
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]+	210.029186	136.9
[M+Na]+	232.011128	146.3
[M-H]-	208.014634	136.8
[M+NH4]+	227.055733	156.5
[M+K]+	247.985068	141.5
[M+H-H2O]+	192.019170	129.7
[M+HCOO]-	254.020111	153.5
[M+CH3COO]-	268.035761	186.1
[M+Na-2H]-	229.996576	143.6
[M]+	209.02136142	134.0
[M]-	209.02245858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe