CID 154485

2,3',4,4',6-pentabromobiphenyl

Structural Information

Molecular Formula
C12H5Br5
SMILES
C1=CC(=C(C=C1C2=C(C=C(C=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C12H5Br5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H
InChIKey
PBFOWFPZALCTIY-UHFFFAOYSA-N
Compound name
1,3,5-tribromo-2-(3,4-dibromophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.