CID 526342

2-bromo-1,3,7,8-tetrachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3BrCl4O2
SMILES
C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Br)Cl
InChI
InChI=1S/C12H3BrCl4O2/c13-10-6(16)3-9-12(11(10)17)19-8-2-5(15)4(14)1-7(8)18-9/h1-3H
InChIKey
RMJLHLVWECBHAN-UHFFFAOYSA-N
Compound name
2-bromo-1,3,7,8-tetrachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.80704 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.814316 168.1
[M+Na]+ 420.796258 184.4
[M-H]- 396.799764 174.5
[M+NH4]+ 415.840863 184.7
[M+K]+ 436.770198 173.1
[M+H-H2O]+ 380.804300 170.5
[M+HCOO]- 442.805241 166.4
[M+CH3COO]- 456.820891 180.9
[M+Na-2H]- 418.781706 174.0
[M]+ 397.80649142 190.8
[M]- 397.80758858 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.