CID 42671

1,2,3,6,8,9-hexachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H2Cl6O2
SMILES
C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl
InChI
InChI=1S/C12H2Cl6O2/c13-3-1-5(15)10-12(8(3)17)20-11-6(19-10)2-4(14)7(16)9(11)18/h1-2H
InChIKey
GZRQZUFXVFRKBI-UHFFFAOYSA-N
Compound name
1,2,3,6,8,9-hexachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

387.8186 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.825876 177.4
[M+Na]+ 410.807818 188.2
[M-H]- 386.811324 176.4
[M+NH4]+ 405.852423 188.6
[M+K]+ 426.781758 186.3
[M+H-H2O]+ 370.815860 174.4
[M+HCOO]- 432.816801 166.1
[M+CH3COO]- 446.832451 184.5
[M+Na-2H]- 408.793266 177.1
[M]+ 387.81805142 179.0
[M]- 387.81914858 179.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.