CID 3016363

2,6-dichloro-4-mercaptophenol

Structural Information

Molecular Formula

C₆H₄Cl₂OS

SMILES

C1=C(C=C(C(=C1Cl)O)Cl)S

InChI

InChI=1S/C6H4Cl2OS/c7-4-1-3(10)2-5(8)6(4)9/h1-2,9-10H

InChIKey

LQBDPIUSHVJVQL-UHFFFAOYSA-N

Compound name

2,6-dichloro-4-sulfanylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 193.93599 Da
Monoisotopic Mass: 3.2
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]+	194.943266	129.1
[M+Na]+	216.925208	141.0
[M-H]-	192.928714	132.4
[M+NH4]+	211.969813	150.6
[M+K]+	232.899148	135.5
[M+H-H2O]+	176.933250	126.9
[M+HCOO]-	238.934191	138.5
[M+CH3COO]-	252.949841	177.7
[M+Na-2H]-	214.910656	132.1
[M]+	193.93544142	133.5
[M]-	193.93653858	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe