CID 86208528

Pbde 91

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.62573 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.633006 168.1
[M+Na]+ 582.614948 175.0
[M-H]- 558.618454 172.2
[M+NH4]+ 577.659553 175.2
[M+K]+ 598.588888 164.3
[M+H-H2O]+ 542.622990 185.7
[M+HCOO]- 604.623931 171.7
[M+CH3COO]- 618.639581 246.9
[M+Na-2H]- 580.600396 168.1
[M]+ 559.62518142 198.9
[M]- 559.62627858 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.