CID 9882283

7-methyloctyl 7-methyloctanoate

Structural Information

Molecular Formula
C18H36O2
SMILES
CC(C)CCCCCCOC(=O)CCCCCC(C)C
InChI
InChI=1S/C18H36O2/c1-16(2)12-8-5-6-11-15-20-18(19)14-10-7-9-13-17(3)4/h16-17H,5-15H2,1-4H3
InChIKey
LHWUVOILCRBENG-UHFFFAOYSA-N
Compound name
7-methyloctyl 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

14755
Patents

284.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.278826 180.2
[M+Na]+ 307.260768 182.2
[M-H]- 283.264274 178.5
[M+NH4]+ 302.305373 196.1
[M+K]+ 323.234708 180.5
[M+H-H2O]+ 267.268810 173.7
[M+HCOO]- 329.269751 197.7
[M+CH3COO]- 343.285401 208.1
[M+Na-2H]- 305.246216 177.0
[M]+ 284.27100142 186.2
[M]- 284.27209858 186.2
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