CID 2757831

Ethyl (3-chlorobenzoyl)acetate

Structural Information

Molecular Formula

C₁₁H₁₁ClO₃

SMILES

CCOC(=O)CC(=O)C1=CC(=CC=C1)Cl

InChI

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

InChIKey

WWFYJJHEBDWEJF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 180
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	145.8
[M+Na]+	249.02889	158.6
[M+NH4]+	244.07349	153.5
[M+K]+	265.00283	152.4
[M-H]-	225.03239	146.8
[M+Na-2H]-	247.01434	151.7
[M]+	226.03912	148.1
[M]-	226.04022	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe