CID 154298

2,3,4,5,6-pentabromobiphenyl

Structural Information

Molecular Formula
C12H5Br5
SMILES
C1=CC=C(C=C1)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C12H5Br5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H
InChIKey
IUJGENMYAVALTR-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

258
Patents

543.6308 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.63808 167.6
[M+Na]+ 566.62002 174.6
[M-H]- 542.62352 171.7
[M+NH4]+ 561.66462 174.8
[M+K]+ 582.59396 163.8
[M+H-H2O]+ 526.62806 185.3
[M+HCOO]- 588.62900 171.2
[M+CH3COO]- 602.64465 172.3
[M+Na-2H]- 564.60547 167.6
[M]+ 543.63025 198.1
[M]- 543.63135 198.1
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