CID 53421348

Methyl 5-chloro-2-oxopentanoate

Structural Information

Molecular Formula

SMILES

COC(=O)C(=O)CCCCl

InChI

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

InChIKey

SEGRCTRIKUJTNE-UHFFFAOYSA-N

Compound name

methyl 5-chloro-2-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	165.03130	130.4
[M+Na]+	187.01324	140.8
[M+NH4]+	182.05784	137.6
[M+K]+	202.98718	136.1
[M-H]-	163.01674	128.6
[M+Na-2H]-	184.99869	133.4
[M]+	164.02347	131.3
[M]-	164.02457	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.