CID 636835

Spongiadioxin c

Structural Information

Molecular Formula

C₁₂H₅Br₃O₃

SMILES

C1=C(C=C2C(=C1O)OC3=C(O2)C(=CC(=C3)Br)Br)Br

InChI

InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H

InChIKey

XZPITRJUKODSMI-UHFFFAOYSA-N

Compound name

3,6,8-tribromodibenzo-p-dioxin-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 0
Patents: 433.77887 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]+	434.78615	152.3
[M+Na]+	456.76809	159.7
[M-H]-	432.77159	158.7
[M+NH4]+	451.81269	164.7
[M+K]+	472.74203	147.7
[M+H-H2O]+	416.77613	167.2
[M+HCOO]-	478.77707	159.4
[M+CH3COO]-	492.79272	162.8
[M+Na-2H]-	454.75354	158.4
[M]+	433.77832	194.3
[M]-	433.77942	194.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.