CID 9877606

Ethyl 2-chloro-4-methyl-3-oxopentanoate

Structural Information

Molecular Formula

C₈H₁₃ClO₃

SMILES

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

InChI

InChI=1S/C8H13ClO3/c1-4-12-8(11)6(9)7(10)5(2)3/h5-6H,4H2,1-3H3

InChIKey

AUWPEXCKPSIEIX-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-4-methyl-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 158
Patents: 192.05533 Da
Monoisotopic Mass: 2.1
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]+	193.06261	139.3
[M+Na]+	215.04455	148.6
[M+NH4]+	210.08915	145.9
[M+K]+	231.01849	145.1
[M-H]-	191.04805	137.0
[M+Na-2H]-	213.03000	141.1
[M]+	192.05478	139.9
[M]-	192.05588	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe