CID 85993

2-ethylhexyl cyclohexanecarboxylate

Structural Information

Molecular Formula
C15H28O2
SMILES
CCCCC(CC)COC(=O)C1CCCCC1
InChI
InChI=1S/C15H28O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h13-14H,3-12H2,1-2H3
InChIKey
LIIGSIGMAHCMQM-UHFFFAOYSA-N
Compound name
2-ethylhexyl cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

240.20892 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.216196 163.1
[M+Na]+ 263.198138 164.7
[M-H]- 239.201644 164.6
[M+NH4]+ 258.242743 180.3
[M+K]+ 279.172078 163.3
[M+H-H2O]+ 223.206180 156.5
[M+HCOO]- 285.207121 180.0
[M+CH3COO]- 299.222771 194.7
[M+Na-2H]- 261.183586 162.5
[M]+ 240.20837142 161.7
[M]- 240.20946858 161.7
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