CID 15956534

Chembl204713

Structural Information

Molecular Formula

C₁₅H₉BrO₄

SMILES

C1=CC(=CC(=C1)Br)C2=COC3=CC(=CC(=C3C2=O)O)O

InChI

InChI=1S/C15H9BrO4/c16-9-3-1-2-8(4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H

InChIKey

OEQTWUDMGAVSPZ-UHFFFAOYSA-N

Compound name

3-(3-bromophenyl)-5,7-dihydroxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 331.9684 Da
Monoisotopic Mass: 3.7
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]+	332.97568	164.8
[M+Na]+	354.95762	177.9
[M-H]-	330.96112	174.0
[M+NH4]+	350.00222	181.2
[M+K]+	370.93156	167.0
[M+H-H2O]+	314.96566	163.9
[M+HCOO]-	376.96660	182.9
[M+CH3COO]-	390.98225	178.9
[M+Na-2H]-	352.94307	172.1
[M]+	331.96785	185.3
[M]-	331.96895	185.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.