CID 46779087

1315339-86-6

Structural Information

Molecular Formula

C₈H₅ClF₃NS

SMILES

C1=CC(=C(C=C1C(=S)N)C(F)(F)F)Cl

InChI

InChI=1S/C8H5ClF3NS/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)

InChIKey

MPBUEWPKJPREPS-UHFFFAOYSA-N

Compound name

4-chloro-3-(trifluoromethyl)benzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 238.97833 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]+	239.98561	140.7
[M+Na]+	261.96755	150.8
[M-H]-	237.97105	140.7
[M+NH4]+	257.01215	159.5
[M+K]+	277.94149	144.8
[M+H-H2O]+	221.97559	133.9
[M+HCOO]-	283.97653	150.5
[M+CH3COO]-	297.99218	190.2
[M+Na-2H]-	259.95300	141.6
[M]+	238.97778	138.1
[M]-	238.97888	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe