CID 36159

2,2',4,4',5-pentabromodiphenyl ether

Structural Information

Molecular Formula
C12H5Br5O
SMILES
C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br
InChI
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
InChIKey
WHPVYXDFIXRKLN-UHFFFAOYSA-N
Compound name
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

653
References

81
Patents

559.62573 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.63301 168.1
[M+Na]+ 582.61495 175.0
[M-H]- 558.61845 172.2
[M+NH4]+ 577.65955 175.2
[M+K]+ 598.58889 164.3
[M+H-H2O]+ 542.62299 185.7
[M+HCOO]- 604.62393 171.7
[M+CH3COO]- 618.63958 246.9
[M+Na-2H]- 580.60040 168.1
[M]+ 559.62518 198.9
[M]- 559.62628 198.9
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