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: 21
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]+	229.179826	158.0
[M+Na]+	251.161768	162.4
[M-H]-	227.165274	157.4
[M+NH4]+	246.206373	176.2
[M+K]+	267.135708	161.9
[M+H-H2O]+	211.169810	152.4
[M+HCOO]-	273.170751	177.8
[M+CH3COO]-	287.186401	194.2
[M+Na-2H]-	249.147216	157.7
[M]+	228.17200142	163.0
[M]-	228.17309858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe