CID 39506

Tribromodiphenyl ether

Structural Information

Molecular Formula

C₁₂H₇Br₃O

SMILES

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

InChI

InChI=1S/C12H7Br3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H

InChIKey

BUQBQEYUVAKJQK-UHFFFAOYSA-N

Compound name

1,2-dibromo-4-(2-bromophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 118
Patents: 403.8047 Da
Monoisotopic Mass: 5.5
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]+	404.81198	158.4
[M+Na]+	426.79392	152.1
[M+NH4]+	421.83852	159.8
[M+K]+	442.76786	159.9
[M-H]-	402.79742	161.0
[M+Na-2H]-	424.77937	160.5
[M]+	403.80415	158.2
[M]-	403.80525	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe