CID 38255

1,2,4,6,7,9-hexachlorodibenzo-p-dioxin

Structural Information

Molecular Formula

C₁₂H₂Cl₆O₂

SMILES

C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl

InChI

InChI=1S/C12H2Cl6O2/c13-3-1-5(15)9-11(7(3)17)20-10-6(16)2-4(14)8(18)12(10)19-9/h1-2H

InChIKey

BSJDQMWAWFTDGD-UHFFFAOYSA-N

Compound name

1,2,4,6,7,9-hexachlorodibenzo-p-dioxin

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 387.8186 Da
Monoisotopic Mass: 6.8
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]+	388.82588	177.4
[M+Na]+	410.80782	188.2
[M-H]-	386.81132	176.4
[M+NH4]+	405.85242	188.6
[M+K]+	426.78176	186.3
[M+H-H2O]+	370.81586	174.4
[M+HCOO]-	432.81680	166.1
[M+CH3COO]-	446.83245	184.5
[M+Na-2H]-	408.79327	177.1
[M]+	387.81805	179.0
[M]-	387.81915	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe