CID 3032840

Octabromobiphenyl

Structural Information

Molecular Formula
C12H2Br8
SMILES
C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br)Br
InChI
InChI=1S/C12H2Br8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H
InChIKey
NDRKXFLZSRHAJE-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

2595
Patents

777.36237 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.36965 174.3
[M+Na]+ 800.35159 184.6
[M-H]- 776.35509 177.9
[M+NH4]+ 795.39619 178.2
[M+K]+ 816.32553 176.2
[M+H-H2O]+ 760.35963 180.4
[M+HCOO]- 822.36057 176.5
[M+CH3COO]- 836.37622 175.4
[M+Na-2H]- 798.33704 172.0
[M]+ 777.36182 181.7
[M]- 777.36292 181.7
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