CID 521256

3-bromochromone

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C(=CO2)Br

InChI

InChI=1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H

InChIKey

IQIGYNPOESZBDJ-UHFFFAOYSA-N

Compound name

3-bromochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 61
Patents: 223.9473 Da
Monoisotopic Mass: 2.4
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]+	224.95458	132.4
[M+Na]+	246.93652	138.7
[M+NH4]+	241.98112	138.6
[M+K]+	262.91046	138.1
[M-H]-	222.94002	135.3
[M+Na-2H]-	244.92197	137.6
[M]+	223.94675	133.2
[M]-	223.94785	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe