CID 3018025

Isopropyl 2-chloroacetoacetate

Structural Information

Molecular Formula

C₇H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C7H11ClO3/c1-4(2)11-7(10)6(8)5(3)9/h4,6H,1-3H3

InChIKey

XHUMMHPAJGZLFR-UHFFFAOYSA-N

Compound name

propan-2-yl 2-chloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 178.03967 Da
Monoisotopic Mass: 1.5
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]+	179.04695	134.9
[M+Na]+	201.02889	144.4
[M+NH4]+	196.07349	141.7
[M+K]+	217.00283	141.2
[M-H]-	177.03239	132.7
[M+Na-2H]-	199.01434	137.0
[M]+	178.03912	135.5
[M]-	178.04022	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe