CID 181214

2,2',4,5',6-pentabromobiphenyl

Structural Information

Molecular Formula
C12H5Br5
SMILES
C1=CC(=C(C=C1Br)C2=C(C=C(C=C2Br)Br)Br)Br
InChI
InChI=1S/C12H5Br5/c13-6-1-2-9(15)8(3-6)12-10(16)4-7(14)5-11(12)17/h1-5H
InChIKey
NVKQKAZYUPPRJX-UHFFFAOYSA-N
Compound name
1,3,5-tribromo-2-(2,5-dibromophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

236
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