CID 2777865

4-(trifluoromethylthio)benzoyl chloride

Structural Information

Molecular Formula

C₈H₄ClF₃OS

SMILES

C1=CC(=CC=C1C(=O)Cl)SC(F)(F)F

InChI

InChI=1S/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H

InChIKey

BCMFTOCCLOAGBP-UHFFFAOYSA-N

Compound name

4-(trifluoromethylsulfanyl)benzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 297
Patents: 239.96234 Da
Monoisotopic Mass: 4.2
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]+	240.96962	139.3
[M+Na]+	262.95156	149.3
[M-H]-	238.95506	139.6
[M+NH4]+	257.99616	158.4
[M+K]+	278.92550	144.4
[M+H-H2O]+	222.95960	132.4
[M+HCOO]-	284.96054	149.1
[M+CH3COO]-	298.97619	187.0
[M+Na-2H]-	260.93701	141.6
[M]+	239.96179	139.5
[M]-	239.96289	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe