CID 12366

Ethyl palmitate

Structural Information

Molecular Formula
C18H36O2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC
InChI
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
InChIKey
XIRNKXNNONJFQO-UHFFFAOYSA-N
Compound name
ethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

105
References

14733
Patents

284.27155 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.27883 179.2
[M+Na]+ 307.26077 181.6
[M-H]- 283.26427 177.3
[M+NH4]+ 302.30537 195.3
[M+K]+ 323.23471 179.0
[M+H-H2O]+ 267.26881 172.4
[M+HCOO]- 329.26975 198.7
[M+CH3COO]- 343.28540 206.5
[M+Na-2H]- 305.24622 178.6
[M]+ 284.27100 186.6
[M]- 284.27210 186.6
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