CID 2736713

64628-74-6

Structural Information

Molecular Formula

C₇H₅ClF₃NS

SMILES

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

InChI

InChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2

InChIKey

BLOPJEJSRKMVSU-UHFFFAOYSA-N

Compound name

3-chloro-4-(trifluoromethylsulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 213
Patents: 226.97833 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]+	227.98561	137.3
[M+Na]+	249.96755	147.8
[M-H]-	225.97105	137.3
[M+NH4]+	245.01215	156.8
[M+K]+	265.94149	142.1
[M+H-H2O]+	209.97559	130.5
[M+HCOO]-	271.97653	148.3
[M+CH3COO]-	285.99218	187.3
[M+Na-2H]-	247.95300	139.7
[M]+	226.97778	135.5
[M]-	226.97888	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe