CID 3018025

Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester

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	133.6
[M+Na]+	201.02889	141.1
[M-H]-	177.03239	134.2
[M+NH4]+	196.07349	154.6
[M+K]+	217.00283	140.4
[M+H-H2O]+	161.03693	130.3
[M+HCOO]-	223.03787	150.0
[M+CH3COO]-	237.05352	181.0
[M+Na-2H]-	199.01434	135.1
[M]+	178.03912	137.6
[M]-	178.04022	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe