CID 637671

13606-10-5

Structural Information

Molecular Formula

C₇H₄Cl₂OS

SMILES

C1=CC(=CC=C1SC(=O)Cl)Cl

InChI

InChI=1S/C7H4Cl2OS/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H

InChIKey

LCPSYCACCNXGDA-UHFFFAOYSA-N

Compound name

S-(4-chlorophenyl) chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 205.93599 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]+	206.94327	138.2
[M+Na]+	228.92521	152.7
[M+NH4]+	223.96981	148.3
[M+K]+	244.89915	143.0
[M-H]-	204.92871	140.8
[M+Na-2H]-	226.91066	145.3
[M]+	205.93544	142.1
[M]-	205.93654	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe