CID 2406

Bithionol

Structural Information

Molecular Formula

C₁₂H₆Cl₄O₂S

SMILES

C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl

InChI

InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

InChIKey

JFIOVJDNOJYLKP-UHFFFAOYSA-N

Compound name

2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 247
References: 10171
Patents: 353.88425 Da
Monoisotopic Mass: 5.8
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]+	354.89153	177.7
[M+Na]+	376.87347	194.1
[M+NH4]+	371.91807	186.4
[M+K]+	392.84741	183.0
[M-H]-	352.87697	180.8
[M+Na-2H]-	374.85892	184.0
[M]+	353.88370	182.7
[M]-	353.88480	182.7

Literature stripe

literature stripe

Patent stripe

patents stripe