CID 83224

13195-66-9

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: 198
Patents: 214.15689 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	215.16417	153.3
[M+Na]+	237.14611	158.2
[M-H]-	213.14961	152.7
[M+NH4]+	232.19071	172.0
[M+K]+	253.12005	157.6
[M+H-H2O]+	197.15415	147.7
[M+HCOO]-	259.15509	174.3
[M+CH3COO]-	273.17074	190.4
[M+Na-2H]-	235.13156	154.7
[M]+	214.15634	158.5
[M]-	214.15744	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe