CID 85823923

2,2',3,4,4',5,6'-heptabromodiphenyl ether

Structural Information

Molecular Formula
C12H3Br7O
SMILES
C1=C(C=C(C(=C1Br)OC2=CC(=C(C(=C2Br)Br)Br)Br)Br)Br
InChI
InChI=1S/C12H3Br7O/c13-4-1-6(15)12(7(16)2-4)20-8-3-5(14)9(17)11(19)10(8)18/h1-3H
InChIKey
ZYHDTADADSNMLV-UHFFFAOYSA-N
Compound name
1,2,3,4-tetrabromo-5-(2,4,6-tribromophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

715.4468 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.454076 183.3
[M+Na]+ 738.436018 194.1
[M-H]- 714.439524 187.3
[M+NH4]+ 733.480623 188.1
[M+K]+ 754.409958 184.4
[M+H-H2O]+ 698.444060 193.1
[M+HCOO]- 760.445001 185.7
[M+CH3COO]- 774.460651 253.3
[M+Na-2H]- 736.421466 180.9
[M]+ 715.44625142 196.3
[M]- 715.44734858 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