CID 69484

Ethyl 4-chloroacetoacetate

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC(=O)CCl

InChI

InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3

InChIKey

OHLRLMWUFVDREV-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 77
References: 5251
Patents: 164.02402 Da
Monoisotopic Mass: 0.9
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]+	165.031296	129.8
[M+Na]+	187.013238	138.1
[M-H]-	163.016744	130.4
[M+NH4]+	182.057843	151.4
[M+K]+	202.987178	136.8
[M+H-H2O]+	147.021280	126.5
[M+HCOO]-	209.022221	148.4
[M+CH3COO]-	223.037871	176.2
[M+Na-2H]-	184.998686	134.3
[M]+	164.02347142	134.6
[M]-	164.02456858	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe