CID 32816

3,4,5-trichlorocatechol

Structural Information

Molecular Formula

C₆H₃Cl₃O₂

SMILES

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

InChI

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

InChIKey

FUTDYIMYZIMPBJ-UHFFFAOYSA-N

Compound name

3,4,5-trichlorobenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 193
Patents: 211.91986 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]+	212.927136	131.9
[M+Na]+	234.909078	144.2
[M-H]-	210.912584	132.5
[M+NH4]+	229.953683	151.5
[M+K]+	250.883018	138.2
[M+H-H2O]+	194.917120	130.7
[M+HCOO]-	256.918061	139.9
[M+CH3COO]-	270.933711	180.4
[M+Na-2H]-	232.894526	135.9
[M]+	211.91931142	134.3
[M]-	211.92040858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe