CID 98314

Ethyl 2-acetyl-3-oxooctanoate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCCCCC(=O)C(C(=O)C)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-4-6-7-8-10(14)11(9(3)13)12(15)16-5-2/h11H,4-8H2,1-3H3
InChIKey
IMBGUKJEVQHNPC-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-3-oxooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.13615 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 154.2
[M+Na]+ 251.12537 161.5
[M+NH4]+ 246.16997 159.0
[M+K]+ 267.09931 158.3
[M-H]- 227.12887 150.9
[M+Na-2H]- 249.11082 154.2
[M]+ 228.13560 153.8
[M]- 228.13670 153.8
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

No patent data available for this compound.