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]+ 388.82588 186.5
[M+Na]+ 410.80782 202.8
[M+NH4]+ 405.85242 194.6
[M+K]+ 426.78176 192.9
[M-H]- 386.81132 189.9
[M+Na-2H]- 408.79327 189.8
[M]+ 387.81805 191.5
[M]- 387.81915 191.5
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.