CID 2758820

250642-57-0

Structural Information

Molecular Formula

C₁₁H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C11H11ClO3/c1-3-15-11(14)10(13)8-4-5-9(12)7(2)6-8/h4-6H,3H2,1-2H3

InChIKey

ZQRICMRDLKNJBT-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chloro-3-methylphenyl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 226.03967 Da
Monoisotopic Mass: 3.0
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]+	227.046946	144.0
[M+Na]+	249.028888	153.3
[M-H]-	225.032394	148.2
[M+NH4]+	244.073493	163.5
[M+K]+	265.002828	150.3
[M+H-H2O]+	209.036930	139.4
[M+HCOO]-	271.037871	162.6
[M+CH3COO]-	285.053521	188.8
[M+Na-2H]-	247.014336	147.1
[M]+	226.03912142	149.2
[M]-	226.04021858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe