CID 3017756

Ethyl 3-oxododecanoate

Structural Information

Molecular Formula

C₁₄H₂₆O₃

SMILES

CCCCCCCCCC(=O)CC(=O)OCC

InChI

InChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h3-12H2,1-2H3

InChIKey

GUIDAPPCHUNALD-UHFFFAOYSA-N

Compound name

ethyl 3-oxododecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 242.1882 Da
Monoisotopic Mass: 4.4
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]+	243.195476	162.6
[M+Na]+	265.177418	166.7
[M-H]-	241.180924	161.6
[M+NH4]+	260.222023	180.1
[M+K]+	281.151358	165.5
[M+H-H2O]+	225.185460	156.6
[M+HCOO]-	287.186401	182.9
[M+CH3COO]-	301.202051	196.4
[M+Na-2H]-	263.162866	162.9
[M]+	242.18765142	168.5
[M]-	242.18874858	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe