CID 104190

Dodecyl acetoacetate

Structural Information

Molecular Formula

C₁₆H₃₀O₃

SMILES

CCCCCCCCCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h3-14H2,1-2H3

InChIKey

KCHWKBCUPLJWJA-UHFFFAOYSA-N

Compound name

dodecyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1344
Patents: 270.21948 Da
Monoisotopic Mass: 5.4
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]+	271.226756	171.8
[M+Na]+	293.208698	175.0
[M-H]-	269.212204	170.4
[M+NH4]+	288.253303	188.2
[M+K]+	309.182638	173.3
[M+H-H2O]+	253.216740	165.4
[M+HCOO]-	315.217681	191.4
[M+CH3COO]-	329.233331	202.3
[M+Na-2H]-	291.194146	171.1
[M]+	270.21893142	178.5
[M]-	270.22002858	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe