CID 80217

Ethyl 2,2-dichloroacetoacetate

Structural Information

Molecular Formula

C₆H₈Cl₂O₃

SMILES

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

InChI

InChI=1S/C6H8Cl2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3

InChIKey

BLLMZKROLCVGEC-UHFFFAOYSA-N

Compound name

ethyl 2,2-dichloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 197.98505 Da
Monoisotopic Mass: 1.6
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]+	198.99233	133.9
[M+Na]+	220.97427	143.0
[M-H]-	196.97777	134.4
[M+NH4]+	216.01887	154.7
[M+K]+	236.94821	140.3
[M+H-H2O]+	180.98231	132.0
[M+HCOO]-	242.98325	146.1
[M+CH3COO]-	256.99890	181.2
[M+Na-2H]-	218.95972	138.6
[M]+	197.98450	139.1
[M]-	197.98560	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe