CID 85816927

Pbde 176

Structural Information

Molecular Formula

C₁₂H₃Br₇O

SMILES

C1=CC(=C(C(=C1Br)OC2=C(C(=C(C=C2Br)Br)Br)Br)Br)Br

InChI

InChI=1S/C12H3Br7O/c13-4-1-2-5(14)11(9(4)18)20-12-7(16)3-6(15)8(17)10(12)19/h1-3H

InChIKey

SWUALKCOTZOSMY-UHFFFAOYSA-N

Compound name

1,2,3,5-tetrabromo-4-(2,3,6-tribromophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 715.4468 Da
Monoisotopic Mass: 8.3
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]+	716.454076	183.3
[M+Na]+	738.436018	194.1
[M-H]-	714.439524	187.3
[M+NH4]+	733.480623	188.1
[M+K]+	754.409958	184.4
[M+H-H2O]+	698.444060	193.1
[M+HCOO]-	760.445001	185.7
[M+CH3COO]-	774.460651	253.3
[M+Na-2H]-	736.421466	180.9
[M]+	715.44625142	196.3
[M]-	715.44734858	196.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.