CID 2733708

Dtxsid4049379

Structural Information

Molecular Formula

C₁₀H₈Cl₂FNO₃

SMILES

CCOC(=O)CC(=O)C1=CC(=C(N=C1Cl)Cl)F

InChI

InChI=1S/C10H8Cl2FNO3/c1-2-17-8(16)4-7(15)5-3-6(13)10(12)14-9(5)11/h3H,2,4H2,1H3

InChIKey

IEUHWNLWVMLHHC-UHFFFAOYSA-N

Compound name

ethyl 3-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 243
Patents: 278.98654 Da
Monoisotopic Mass: 2.9
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]+	279.99382	149.2
[M+Na]+	301.97576	160.1
[M-H]-	277.97926	150.3
[M+NH4]+	297.02036	165.7
[M+K]+	317.94970	155.5
[M+H-H2O]+	261.98380	143.6
[M+HCOO]-	323.98474	160.7
[M+CH3COO]-	338.00039	196.8
[M+Na-2H]-	299.96121	151.1
[M]+	278.98599	154.8
[M]-	278.98709	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe