CID 3034399

Heptabromobiphenyl

Structural Information

Molecular Formula
C12H3Br7
SMILES
C1=CC(=C(C(=C1)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C12H3Br7/c13-5-3-1-2-4(7(5)14)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H
InChIKey
SMVYDWVPKUOWAJ-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-(2,3-dibromophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

60
Patents

699.45184 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.45912 183.0
[M+Na]+ 722.44106 193.9
[M-H]- 698.44456 187.1
[M+NH4]+ 717.48566 187.9
[M+K]+ 738.41500 184.2
[M+H-H2O]+ 682.44910 192.9
[M+HCOO]- 744.45004 185.5
[M+CH3COO]- 758.46569 184.8
[M+Na-2H]- 720.42651 180.7
[M]+ 699.45129 196.0
[M]- 699.45239 196.0
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