CID 292405

Ethyl (2-chlorobenzoyl)acetate

Structural Information

Molecular Formula

C₁₁H₁₁ClO₃

SMILES

CCOC(=O)CC(=O)C1=CC=CC=C1Cl

InChI

InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3

InChIKey

DLFBNTUSDQSFOF-UHFFFAOYSA-N

Compound name

ethyl 3-(2-chlorophenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 207
Patents: 226.03967 Da
Monoisotopic Mass: 2.5
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]+	227.04695	145.1
[M+Na]+	249.02889	153.5
[M-H]-	225.03239	148.9
[M+NH4]+	244.07349	164.2
[M+K]+	265.00283	150.5
[M+H-H2O]+	209.03693	140.2
[M+HCOO]-	271.03787	163.7
[M+CH3COO]-	285.05352	187.6
[M+Na-2H]-	247.01434	148.9
[M]+	226.03912	149.9
[M]-	226.04022	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe