CID 3498945

73220-38-9

Structural Information

Molecular Formula

C₉H₄BrClO₂

SMILES

C1=CC2=C(C=C1Cl)C(=O)C(=CO2)Br

InChI

InChI=1S/C9H4BrClO2/c10-7-4-13-8-2-1-5(11)3-6(8)9(7)12/h1-4H

InChIKey

ZILSBPAUJJBEFF-UHFFFAOYSA-N

Compound name

3-bromo-6-chlorochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 257.90833 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]+	258.91561	139.8
[M+Na]+	280.89755	155.4
[M-H]-	256.90105	148.5
[M+NH4]+	275.94215	161.7
[M+K]+	296.87149	144.0
[M+H-H2O]+	240.90559	141.3
[M+HCOO]-	302.90653	157.0
[M+CH3COO]-	316.92218	156.6
[M+Na-2H]-	278.88300	150.3
[M]+	257.90778	162.9
[M]-	257.90888	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe