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

654
References

89
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.