CID 70306

937-64-4

Structural Information

Molecular Formula

C₇H₄Cl₂OS

SMILES

C1=CC(=CC=C1OC(=S)Cl)Cl

InChI

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

InChIKey

BQIABQCJXBELMT-UHFFFAOYSA-N

Compound name

O-(4-chlorophenyl) chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 205.93599 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]+	206.94327	133.8
[M+Na]+	228.92521	144.1
[M-H]-	204.92871	137.8
[M+NH4]+	223.96981	154.8
[M+K]+	244.89915	139.0
[M+H-H2O]+	188.93325	130.7
[M+HCOO]-	250.93419	143.6
[M+CH3COO]-	264.94984	180.3
[M+Na-2H]-	226.91066	136.8
[M]+	205.93544	138.3
[M]-	205.93654	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe