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

6
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

literature stripe

Patent stripe

patents stripe