CID 86208553

A0p6x82u7d

Structural Information

Molecular Formula

C₁₂H₅Br₅O

SMILES

C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C(=C2)Br)Br)Br

InChI

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

InChIKey

SBKMUEQNZNDYFW-UHFFFAOYSA-N

Compound name

1,2,3-tribromo-5-(2,4-dibromophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	560.63301	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

Literature stripe

literature stripe

Patent stripe

patents stripe