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 154.1
[M+Na]+ 251.12537 158.9
[M-H]- 227.12887 153.7
[M+NH4]+ 246.16997 172.0
[M+K]+ 267.09931 159.1
[M+H-H2O]+ 211.13341 148.7
[M+HCOO]- 273.13435 173.6
[M+CH3COO]- 287.15000 193.2
[M+Na-2H]- 249.11082 153.2
[M]+ 228.13560 158.8
[M]- 228.13670 158.8
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.