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

16
Patents

228.17255 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 158.0
[M+Na]+ 251.16177 162.4
[M-H]- 227.16527 157.4
[M+NH4]+ 246.20637 176.2
[M+K]+ 267.13571 161.9
[M+H-H2O]+ 211.16981 152.4
[M+HCOO]- 273.17075 177.8
[M+CH3COO]- 287.18640 194.2
[M+Na-2H]- 249.14722 157.7
[M]+ 228.17200 163.0
[M]- 228.17310 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe