CID 83224

Ethyl 3-oxodecanoate

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCCCCC(=O)CC(=O)OCC
InChI
InChI=1S/C12H22O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3-10H2,1-2H3
InChIKey
YZKPCVHTRBTTAX-UHFFFAOYSA-N
Compound name
ethyl 3-oxodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

188
Patents

214.15689 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 152.6
[M+Na]+ 237.14611 161.0
[M+NH4]+ 232.19071 158.5
[M+K]+ 253.12005 155.6
[M-H]- 213.14961 150.5
[M+Na-2H]- 235.13156 153.8
[M]+ 214.15634 152.8
[M]- 214.15744 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe