CID 688706

3,6-dibromochromone

Structural Information

Molecular Formula

C₉H₄Br₂O₂

SMILES

C1=CC2=C(C=C1Br)C(=O)C(=CO2)Br

InChI

InChI=1S/C9H4Br2O2/c10-5-1-2-8-6(3-5)9(12)7(11)4-13-8/h1-4H

InChIKey

XJSJGLRPSYOZLW-UHFFFAOYSA-N

Compound name

3,6-dibromochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.8578 Da
Monoisotopic Mass: 3.1
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]+	302.86508	137.7
[M+Na]+	324.84702	150.3
[M-H]-	300.85052	146.4
[M+NH4]+	319.89162	157.0
[M+K]+	340.82096	136.7
[M+H-H2O]+	284.85506	146.4
[M+HCOO]-	346.85600	154.0
[M+CH3COO]-	360.87165	203.0
[M+Na-2H]-	322.83247	147.6
[M]+	301.85725	173.8
[M]-	301.85835	173.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.