CID 114896

2-bromo-3,7,8-trichlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H4BrCl3O2
SMILES
C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Br
InChI
InChI=1S/C12H4BrCl3O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
InChIKey
MEDUBLZGNFZMKG-UHFFFAOYSA-N
Compound name
2-bromo-3,7,8-trichlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

363.84604 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.85332 163.8
[M+Na]+ 386.83526 180.0
[M-H]- 362.83876 171.8
[M+NH4]+ 381.87986 181.9
[M+K]+ 402.80920 168.4
[M+H-H2O]+ 346.84330 165.8
[M+HCOO]- 408.84424 167.3
[M+CH3COO]- 422.85989 177.9
[M+Na-2H]- 384.82071 171.7
[M]+ 363.84549 187.7
[M]- 363.84659 187.7
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.