CID 98975

Ethyl 2-acetylnonanoate

Structural Information

Molecular Formula

C₁₃H₂₄O₃

SMILES

CCCCCCCC(C(=O)C)C(=O)OCC

InChI

InChI=1S/C13H24O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h12H,4-10H2,1-3H3

InChIKey

QPFZUKLNMHJNCE-UHFFFAOYSA-N

Compound name

ethyl 2-acetylnonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 228.17255 Da
Monoisotopic Mass: 4.0
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]+	229.17983	156.9
[M+Na]+	251.16177	164.8
[M+NH4]+	246.20637	162.6
[M+K]+	267.13571	160.0
[M-H]-	227.16527	154.6
[M+Na-2H]-	249.14722	157.6
[M]+	228.17200	157.0
[M]-	228.17310	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe