CID 80218

Methyl 2,2-dichloroacetoacetate

Structural Information

Molecular Formula

C₅H₆Cl₂O₃

SMILES

CC(=O)C(C(=O)OC)(Cl)Cl

InChI

InChI=1S/C5H6Cl2O3/c1-3(8)5(6,7)4(9)10-2/h1-2H3

InChIKey

ACSFRJMUABMPHG-UHFFFAOYSA-N

Compound name

methyl 2,2-dichloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 183.9694 Da
Monoisotopic Mass: 1.2
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]+	184.97668	132.0
[M+Na]+	206.95862	142.7
[M+NH4]+	202.00322	139.1
[M+K]+	222.93256	138.8
[M-H]-	182.96212	129.5
[M+Na-2H]-	204.94407	135.2
[M]+	183.96885	133.2
[M]-	183.96995	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe