CID 2758202

2,4-dichlorophenylthioethanol

Structural Information

Molecular Formula

C₈H₈Cl₂OS

SMILES

C1=CC(=C(C=C1Cl)Cl)SCCO

InChI

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

InChIKey

VGKCRGVINNANLS-UHFFFAOYSA-N

Compound name

2-(2,4-dichlorophenyl)sulfanylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.96729 Da
Monoisotopic Mass: 3.3
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	138.7
[M+Na]+	244.95651	148.8
[M-H]-	220.96001	141.2
[M+NH4]+	240.00111	158.7
[M+K]+	260.93045	142.8
[M+H-H2O]+	204.96455	135.7
[M+HCOO]-	266.96549	147.4
[M+CH3COO]-	280.98114	182.4
[M+Na-2H]-	242.94196	141.2
[M]+	221.96674	143.3
[M]-	221.96784	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe