CID 49803

1,2,6,8-tetrachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H4Cl4O2
SMILES
C1=CC(=C(C2=C1OC3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H4Cl4O2/c13-5-3-7(15)11-9(4-5)18-12-8(17-11)2-1-6(14)10(12)16/h1-4H
InChIKey
YYUFYZDSYHKVDP-UHFFFAOYSA-N
Compound name
1,2,6,8-tetrachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

319.89655 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.90383 161.5
[M+Na]+ 342.88577 174.1
[M-H]- 318.88927 165.1
[M+NH4]+ 337.93037 177.0
[M+K]+ 358.85971 170.2
[M+H-H2O]+ 302.89381 157.9
[M+HCOO]- 364.89475 160.9
[M+CH3COO]- 378.91040 172.7
[M+Na-2H]- 340.87122 166.8
[M]+ 319.89600 167.1
[M]- 319.89710 167.1
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

No patent data available for this compound.