CID 93470

1,3,6-trichlorodibenzo-p-dioxin

Structural Information

Molecular Formula

C₁₂H₅Cl₃O₂

SMILES

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

InChI

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

InChIKey

LNPVMVSAUXUGHH-UHFFFAOYSA-N

Compound name

1,3,6-trichlorodibenzo-p-dioxin

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 285.93552 Da
Monoisotopic Mass: 5.7
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]+	286.94280	155.1
[M+Na]+	308.92474	174.0
[M+NH4]+	303.96934	166.0
[M+K]+	324.89868	164.5
[M-H]-	284.92824	161.7
[M+Na-2H]-	306.91019	162.1
[M]+	285.93497	161.0
[M]-	285.93607	161.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.