CID 50627

Trichlorodibenzodioxin

Structural Information

Molecular Formula

C₁₂H₅Cl₃O₂

SMILES

C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C=C3)Cl)Cl

InChI

InChI=1S/C12H5Cl3O2/c13-6-4-5-9-12(10(6)15)17-8-3-1-2-7(14)11(8)16-9/h1-5H

InChIKey

XQBPVWBIUBCJJO-UHFFFAOYSA-N

Compound name

1,2,6-trichlorodibenzo-p-dioxin

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 7
Patents: 285.93552 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]+	286.942796	154.5
[M+Na]+	308.924738	167.1
[M-H]-	284.928244	159.8
[M+NH4]+	303.969343	171.6
[M+K]+	324.898678	163.1
[M+H-H2O]+	268.932780	150.3
[M+HCOO]-	330.933721	159.6
[M+CH3COO]-	344.949371	167.1
[M+Na-2H]-	306.910186	162.2
[M]+	285.93497142	160.7
[M]-	285.93606858	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe