CID 32817

3,4,6-trichlorocatechol

Structural Information

Molecular Formula

C₆H₃Cl₃O₂

SMILES

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

InChI

InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H

InChIKey

LZHZRJKVYOHNTJ-UHFFFAOYSA-N

Compound name

3,4,6-trichlorobenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 9
Patents: 211.91986 Da
Monoisotopic Mass: 3.5
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]+	212.92714	131.9
[M+Na]+	234.90908	144.2
[M-H]-	210.91258	132.5
[M+NH4]+	229.95368	151.5
[M+K]+	250.88302	138.2
[M+H-H2O]+	194.91712	130.7
[M+HCOO]-	256.91806	139.9
[M+CH3COO]-	270.93371	180.4
[M+Na-2H]-	232.89453	135.9
[M]+	211.91931	134.3
[M]-	211.92041	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe