CID 51457

1,2,3,8,9-pentachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Cl5O2
SMILES
C1=CC(=C(C2=C1OC3=CC(=C(C(=C3O2)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O2/c13-4-1-2-6-11(9(4)16)19-12-7(18-6)3-5(14)8(15)10(12)17/h1-3H
InChIKey
VUMZAVNIADYKFC-UHFFFAOYSA-N
Compound name
1,2,3,8,9-pentachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4
Patents

353.85757 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.864846 169.0
[M+Na]+ 376.846788 181.0
[M-H]- 352.850294 170.5
[M+NH4]+ 371.891393 182.5
[M+K]+ 392.820728 177.9
[M+H-H2O]+ 336.854830 165.8
[M+HCOO]- 398.855771 162.9
[M+CH3COO]- 412.871421 178.4
[M+Na-2H]- 374.832236 171.7
[M]+ 353.85702142 173.1
[M]- 353.85811858 173.1
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

patents stripe