CID 13405096

1-chloro-4-[(difluoromethyl)sulfanyl]benzene

Structural Information

Molecular Formula

C₇H₅ClF₂S

SMILES

C1=CC(=CC=C1SC(F)F)Cl

InChI

InChI=1S/C7H5ClF2S/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,7H

InChIKey

QTCXRGOEMOHKSK-UHFFFAOYSA-N

Compound name

1-chloro-4-(difluoromethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.97685 Da
Monoisotopic Mass: 4.0
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]+	194.98413	129.2
[M+Na]+	216.96607	139.0
[M-H]-	192.96957	130.8
[M+NH4]+	212.01067	150.3
[M+K]+	232.94001	134.5
[M+H-H2O]+	176.97411	123.2
[M+HCOO]-	238.97505	141.4
[M+CH3COO]-	252.99070	180.6
[M+Na-2H]-	214.95152	131.8
[M]+	193.97630	130.0
[M]-	193.97740	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe