CID 5270557

3,3-dibromoflavanone

Structural Information

Molecular Formula

C₁₅H₁₀Br₂O₂

SMILES

C1=CC=C(C=C1)C2C(C(=O)C3=CC=CC=C3O2)(Br)Br

InChI

InChI=1S/C15H10Br2O2/c16-15(17)13(18)11-8-4-5-9-12(11)19-14(15)10-6-2-1-3-7-10/h1-9,14H

InChIKey

XKGWFZFLBPTJNL-UHFFFAOYSA-N

Compound name

3,3-dibromo-2-phenyl-2H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 379.90475 Da
Monoisotopic Mass: 4.5
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]+	380.91203	161.3
[M+Na]+	402.89397	171.5
[M-H]-	378.89747	171.5
[M+NH4]+	397.93857	179.0
[M+K]+	418.86791	158.1
[M+H-H2O]+	362.90201	169.7
[M+HCOO]-	424.90295	174.8
[M+CH3COO]-	438.91860	174.6
[M+Na-2H]-	400.87942	169.1
[M]+	379.90420	195.3
[M]-	379.90530	195.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.