CID 89670

Methyl 3-oxotetradecanoate

Structural Information

Molecular Formula

C₁₅H₂₈O₃

SMILES

CCCCCCCCCCCC(=O)CC(=O)OC

InChI

InChI=1S/C15H28O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h3-13H2,1-2H3

InChIKey

DTBSXIIDKUOHEN-UHFFFAOYSA-N

Compound name

methyl 3-oxotetradecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 195
Patents: 256.20386 Da
Monoisotopic Mass: 5.1
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]+	257.21114	165.7
[M+Na]+	279.19308	173.4
[M+NH4]+	274.23768	171.1
[M+K]+	295.16702	167.4
[M-H]-	255.19658	163.5
[M+Na-2H]-	277.17853	166.2
[M]+	256.20331	165.8
[M]-	256.20441	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe