CID 3018053

Tetradecyl acetoacetate

Structural Information

Molecular Formula

C₁₈H₃₄O₃

SMILES

CCCCCCCCCCCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)16-17(2)19/h3-16H2,1-2H3

InChIKey

FUCMCKCYPNPVSS-UHFFFAOYSA-N

Compound name

tetradecyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 298.2508 Da
Monoisotopic Mass: 6.5
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]+	299.25808	178.7
[M+Na]+	321.24002	185.9
[M+NH4]+	316.28462	183.6
[M+K]+	337.21396	179.1
[M-H]-	297.24352	176.4
[M+Na-2H]-	319.22547	178.4
[M]+	298.25025	178.7
[M]-	298.25135	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe