CID 3034400

Heptabromodiphenyl ether

Structural Information

Molecular Formula
C12H3Br7O
SMILES
C1=CC(=C(C(=C1)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C12H3Br7O/c13-4-2-1-3-5(6(4)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKey
NLBLNZDNOSSGPW-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-(2,3-dibromophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

152
Patents

715.4468 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.45408 183.3
[M+Na]+ 738.43602 194.1
[M-H]- 714.43952 187.3
[M+NH4]+ 733.48062 188.1
[M+K]+ 754.40996 184.4
[M+H-H2O]+ 698.44406 193.1
[M+HCOO]- 760.44500 185.7
[M+CH3COO]- 774.46065 253.3
[M+Na-2H]- 736.42147 180.9
[M]+ 715.44625 196.3
[M]- 715.44735 196.3
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