CID 3020452

Butanoic acid, 2,2,4-trichloro-3-oxo-, ethyl ester

Structural Information

Molecular Formula

C₆H₇Cl₃O₃

SMILES

CCOC(=O)C(C(=O)CCl)(Cl)Cl

InChI

InChI=1S/C6H7Cl3O3/c1-2-12-5(11)6(8,9)4(10)3-7/h2-3H2,1H3

InChIKey

HWNQMVWBWPURQG-UHFFFAOYSA-N

Compound name

ethyl 2,2,4-trichloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 231.94608 Da
Monoisotopic Mass: 2.2
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]+	232.953356	139.7
[M+Na]+	254.935298	148.6
[M-H]-	230.938804	139.1
[M+NH4]+	249.979903	158.9
[M+K]+	270.909238	144.8
[M+H-H2O]+	214.943340	138.4
[M+HCOO]-	276.944281	146.5
[M+CH3COO]-	290.959931	186.8
[M+Na-2H]-	252.920746	143.3
[M]+	231.94553142	144.7
[M]-	231.94662858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe