CID 42836

1,2,4,7,8-pentachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Cl5O2
SMILES
C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O2/c13-4-2-8-9(3-5(4)14)19-12-10(17)6(15)1-7(16)11(12)18-8/h1-3H
InChIKey
QUPLGUUISJOUPJ-UHFFFAOYSA-N
Compound name
1,2,4,7,8-pentachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

13
Patents

353.85757 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.86485 174.8
[M+Na]+ 376.84679 192.4
[M+NH4]+ 371.89139 184.0
[M+K]+ 392.82073 182.5
[M-H]- 352.85029 179.4
[M+Na-2H]- 374.83224 179.5
[M]+ 353.85702 180.3
[M]- 353.85812 180.3
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