CID 689824

122794-99-4

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)Br

InChI

InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)

InChIKey

IVZIOBTVAJBBAS-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 148
Patents: 294.9844 Da
Monoisotopic Mass: 2.7
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]+	295.99168	153.2
[M+Na]+	317.97362	157.4
[M+NH4]+	313.01822	157.0
[M+K]+	333.94756	157.5
[M-H]-	293.97712	152.8
[M+Na-2H]-	315.95907	155.8
[M]+	294.98385	152.4
[M]-	294.98495	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe