CID 60312

1,2,3,7,8-pentabromodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Br5O2
SMILES
C1=C2C(=CC(=C1Br)Br)OC3=C(C(=C(C=C3O2)Br)Br)Br
InChI
InChI=1S/C12H3Br5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H
InChIKey
ZIFMQFDZODRVTG-UHFFFAOYSA-N
Compound name
1,2,3,7,8-pentabromodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

573.605 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.61228 164.1
[M+Na]+ 596.59422 170.5
[M-H]- 572.59772 168.1
[M+NH4]+ 591.63882 170.9
[M+K]+ 612.56816 161.3
[M+H-H2O]+ 556.60226 181.7
[M+HCOO]- 618.60320 166.8
[M+CH3COO]- 632.61885 168.8
[M+Na-2H]- 594.57967 164.9
[M]+ 573.60445 195.1
[M]- 573.60555 195.1
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.