CID 84430

Methyl 3-oxohexadecanoate

Structural Information

Molecular Formula
C17H32O3
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)OC
InChI
InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h3-15H2,1-2H3
InChIKey
OEEDRMFBAHHVQI-UHFFFAOYSA-N
Compound name
methyl 3-oxohexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

284.23514 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.242416 176.4
[M+Na]+ 307.224358 179.2
[M-H]- 283.227864 174.8
[M+NH4]+ 302.268963 192.2
[M+K]+ 323.198298 177.2
[M+H-H2O]+ 267.232400 169.8
[M+HCOO]- 329.233341 195.7
[M+CH3COO]- 343.248991 205.3
[M+Na-2H]- 305.209806 175.1
[M]+ 284.23459142 183.4
[M]- 284.23568858 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe