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
4
Annotation Hits

4
References

7995
Patents

284.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.27883 180.2
[M+Na]+ 307.26077 182.2
[M-H]- 283.26427 178.5
[M+NH4]+ 302.30537 196.1
[M+K]+ 323.23471 180.5
[M+H-H2O]+ 267.26881 173.7
[M+HCOO]- 329.26975 197.7
[M+CH3COO]- 343.28540 208.1
[M+Na-2H]- 305.24622 177.0
[M]+ 284.27100 186.2
[M]- 284.27210 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