CID 39729

2,3,7,8-tetrabromodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H4Br4O2
SMILES
C1=C2C(=CC(=C1Br)Br)OC3=CC(=C(C=C3O2)Br)Br
InChI
InChI=1S/C12H4Br4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
InChIKey
JZLQUWSWOJPCAK-UHFFFAOYSA-N
Compound name
2,3,7,8-tetrabromodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

7
Patents

495.6945 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.70178 153.2
[M+Na]+ 518.68372 158.8
[M-H]- 494.68722 158.2
[M+NH4]+ 513.72832 162.5
[M+K]+ 534.65766 148.7
[M+H-H2O]+ 478.69176 171.7
[M+HCOO]- 540.69270 157.6
[M+CH3COO]- 554.70835 160.8
[M+Na-2H]- 516.66917 156.9
[M]+ 495.69395 192.7
[M]- 495.69505 192.7
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.