CID 4961806

4-chloro-3-trifluoromethyl-benzenethiol

Structural Information

Molecular Formula

C₇H₄ClF₃S

SMILES

C1=CC(=C(C=C1S)C(F)(F)F)Cl

InChI

InChI=1S/C7H4ClF3S/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H

InChIKey

VSZQSTUDNPQHCA-UHFFFAOYSA-N

Compound name

4-chloro-3-(trifluoromethyl)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 211.96744 Da
Monoisotopic Mass: 4.3
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]+	212.97472	141.5
[M+Na]+	234.95666	152.4
[M+NH4]+	230.00126	149.1
[M+K]+	250.93060	144.4
[M-H]-	210.96016	139.8
[M+Na-2H]-	232.94211	146.4
[M]+	211.96689	143.2
[M]-	211.96799	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe