CID 32819

3,6-dichlorocatechol

Structural Information

Molecular Formula

C₆H₄Cl₂O₂

SMILES

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

InChI

InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H

InChIKey

OLCABUKQCUOXNU-UHFFFAOYSA-N

Compound name

3,6-dichlorobenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 54
Patents: 177.95883 Da
Monoisotopic Mass: 2.8
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]+	178.96611	126.7
[M+Na]+	200.94805	138.4
[M-H]-	176.95155	128.2
[M+NH4]+	195.99265	147.5
[M+K]+	216.92199	133.1
[M+H-H2O]+	160.95609	124.5
[M+HCOO]-	222.95703	140.1
[M+CH3COO]-	236.97268	173.4
[M+Na-2H]-	198.93350	132.4
[M]+	177.95828	128.8
[M]-	177.95938	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe