CID 43810794

1-chloro-4-(2-chloroethanesulfinyl)benzene

Structural Information

Molecular Formula

C₈H₈Cl₂OS

SMILES

C1=CC(=CC=C1S(=O)CCCl)Cl

InChI

InChI=1S/C8H8Cl2OS/c9-5-6-12(11)8-3-1-7(10)2-4-8/h1-4H,5-6H2

InChIKey

ABPUJGQRGDWCBZ-UHFFFAOYSA-N

Compound name

1-chloro-4-(2-chloroethylsulfinyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 221.96729 Da
Monoisotopic Mass: 2.2
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]+	222.97457	138.5
[M+Na]+	244.95651	148.3
[M-H]-	220.96001	142.3
[M+NH4]+	240.00111	158.9
[M+K]+	260.93045	142.9
[M+H-H2O]+	204.96455	135.2
[M+HCOO]-	266.96549	147.9
[M+CH3COO]-	280.98114	184.0
[M+Na-2H]-	242.94196	141.0
[M]+	221.96674	143.5
[M]-	221.96784	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe