CID 104942

3,3',4,4',5,5'-hexabromobiphenyl

Structural Information

Molecular Formula
C12H4Br6
SMILES
C1=C(C=C(C(=C1Br)Br)Br)C2=CC(=C(C(=C2)Br)Br)Br
InChI
InChI=1S/C12H4Br6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H
InChIKey
UXOOFXUEODCAIP-UHFFFAOYSA-N
Compound name
1,2,3-tribromo-5-(3,4,5-tribromophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

37
Patents

621.5413 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.54858 180.1
[M+Na]+ 644.53052 189.4
[M-H]- 620.53402 184.1
[M+NH4]+ 639.57512 185.8
[M+K]+ 660.50446 179.2
[M+H-H2O]+ 604.53856 194.2
[M+HCOO]- 666.53950 182.8
[M+CH3COO]- 680.55515 182.8
[M+Na-2H]- 642.51597 178.4
[M]+ 621.54075 201.1
[M]- 621.54185 201.1
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