CID 106965

3,5,5-trimethylhexyl nonanoate

Structural Information

Molecular Formula
C18H36O2
SMILES
CCCCCCCCC(=O)OCCC(C)CC(C)(C)C
InChI
InChI=1S/C18H36O2/c1-6-7-8-9-10-11-12-17(19)20-14-13-16(2)15-18(3,4)5/h16H,6-15H2,1-5H3
InChIKey
HSAPRRNIACHOPX-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

284.27155 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.278826 179.0
[M+Na]+ 307.260768 181.8
[M-H]- 283.264274 177.7
[M+NH4]+ 302.305373 195.3
[M+K]+ 323.234708 180.2
[M+H-H2O]+ 267.268810 173.2
[M+HCOO]- 329.269751 196.1
[M+CH3COO]- 343.285401 207.0
[M+Na-2H]- 305.246216 178.0
[M]+ 284.27100142 185.2
[M]- 284.27209858 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe