CID 44670

Ethyl 2-acetyl-3-oxohexanoate

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CCCC(=O)C(C(=O)C)C(=O)OCC

InChI

InChI=1S/C10H16O4/c1-4-6-8(12)9(7(3)11)10(13)14-5-2/h9H,4-6H2,1-3H3

InChIKey

ADNFJNFZZOQJKK-UHFFFAOYSA-N

Compound name

ethyl 2-acetyl-3-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 200.10486 Da
Monoisotopic Mass: 1.1
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]+	201.11214	145.6
[M+Na]+	223.09408	153.3
[M+NH4]+	218.13868	150.7
[M+K]+	239.06802	150.5
[M-H]-	199.09758	142.4
[M+Na-2H]-	221.07953	146.1
[M]+	200.10431	145.2
[M]-	200.10541	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe