CID 582160

Octyl cyclohexanecarboxylate

Structural Information

Molecular Formula
C15H28O2
SMILES
CCCCCCCCOC(=O)C1CCCCC1
InChI
InChI=1S/C15H28O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h14H,2-13H2,1H3
InChIKey
TZBMAJZGRONTGN-UHFFFAOYSA-N
Compound name
octyl cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

240.20892 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.216196 162.9
[M+Na]+ 263.198138 164.6
[M-H]- 239.201644 164.2
[M+NH4]+ 258.242743 180.1
[M+K]+ 279.172078 162.8
[M+H-H2O]+ 223.206180 156.0
[M+HCOO]- 285.207121 180.7
[M+CH3COO]- 299.222771 193.9
[M+Na-2H]- 261.183586 163.5
[M]+ 240.20837142 162.1
[M]- 240.20946858 162.1
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