CID 2774164

2-(difluoromethylthio)benzoyl chloride

Structural Information

Molecular Formula

C₈H₅ClF₂OS

SMILES

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

InChI

InChI=1S/C8H5ClF2OS/c9-7(12)5-3-1-2-4-6(5)13-8(10)11/h1-4,8H

InChIKey

NIDOHIKAMXAESY-UHFFFAOYSA-N

Compound name

2-(difluoromethylsulfanyl)benzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 221.97177 Da
Monoisotopic Mass: 3.9
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]+	222.97905	136.2
[M+Na]+	244.96099	145.5
[M-H]-	220.96449	137.8
[M+NH4]+	240.00559	155.9
[M+K]+	260.93493	141.0
[M+H-H2O]+	204.96903	130.1
[M+HCOO]-	266.96997	147.6
[M+CH3COO]-	280.98562	185.4
[M+Na-2H]-	242.94644	137.3
[M]+	221.97122	137.6
[M]-	221.97232	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe