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

literature stripe

Patent stripe

patents stripe