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]+ 285.27883 179.0
[M+Na]+ 307.26077 181.8
[M-H]- 283.26427 177.7
[M+NH4]+ 302.30537 195.3
[M+K]+ 323.23471 180.2
[M+H-H2O]+ 267.26881 173.2
[M+HCOO]- 329.26975 196.1
[M+CH3COO]- 343.28540 207.0
[M+Na-2H]- 305.24622 178.0
[M]+ 284.27100 185.2
[M]- 284.27210 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