CID 22308845

Ethyl 3-(5-bromopyridin-2-yl)-3-oxopropanoate

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

CCOC(=O)CC(=O)C1=NC=C(C=C1)Br

InChI

InChI=1S/C10H10BrNO3/c1-2-15-10(14)5-9(13)8-4-3-7(11)6-12-8/h3-4,6H,2,5H2,1H3

InChIKey

HECLHZAXCKFFTD-UHFFFAOYSA-N

Compound name

ethyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.9844 Da
Monoisotopic Mass: 1.9
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]+	271.991676	148.1
[M+Na]+	293.973618	159.0
[M-H]-	269.977124	153.1
[M+NH4]+	289.018223	166.8
[M+K]+	309.947558	149.0
[M+H-H2O]+	253.981660	147.3
[M+HCOO]-	315.982601	167.7
[M+CH3COO]-	329.998251	193.2
[M+Na-2H]-	291.959066	153.9
[M]+	270.98385142	169.3
[M]-	270.98494858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.