CID 94454

Hexyl laurate

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

5
References

50856
Patents

284.27155 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.278826 179.2
[M+Na]+ 307.260768 181.6
[M-H]- 283.264274 177.3
[M+NH4]+ 302.305373 195.3
[M+K]+ 323.234708 179.0
[M+H-H2O]+ 267.268810 172.4
[M+HCOO]- 329.269751 198.7
[M+CH3COO]- 343.285401 206.5
[M+Na-2H]- 305.246216 178.6
[M]+ 284.27100142 186.6
[M]- 284.27209858 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