CID 13766702

Pentabromodiphenyl oxide

Structural Information

Molecular Formula

C₁₂H₅Br₅O

SMILES

C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

InChI

InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H

InChIKey

ACRQLFSHISNWRY-UHFFFAOYSA-N

Compound name

1,2,3,4,5-pentabromo-6-phenoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 344
References: 4215
Patents: 559.62573 Da
Monoisotopic Mass: 6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe