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
2
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]+ 229.143426 154.1
[M+Na]+ 251.125368 158.9
[M-H]- 227.128874 153.7
[M+NH4]+ 246.169973 172.0
[M+K]+ 267.099308 159.1
[M+H-H2O]+ 211.133410 148.7
[M+HCOO]- 273.134351 173.6
[M+CH3COO]- 287.150001 193.2
[M+Na-2H]- 249.110816 153.2
[M]+ 228.13560142 158.8
[M]- 228.13669858 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.