CID 106716

4-ethoxyphenyl trans-4-propylcyclohexanecarboxylate

Structural Information

Molecular Formula
C18H26O3
SMILES
CCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OCC
InChI
InChI=1S/C18H26O3/c1-3-5-14-6-8-15(9-7-14)18(19)21-17-12-10-16(11-13-17)20-4-2/h10-15H,3-9H2,1-2H3
InChIKey
DCCOHKNJQHHEHV-UHFFFAOYSA-N
Compound name
(4-ethoxyphenyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

557
Patents

290.1882 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 171.0
[M+Na]+ 313.17742 174.5
[M-H]- 289.18092 176.3
[M+NH4]+ 308.22202 186.2
[M+K]+ 329.15136 171.9
[M+H-H2O]+ 273.18546 163.0
[M+HCOO]- 335.18640 189.5
[M+CH3COO]- 349.20205 202.8
[M+Na-2H]- 311.16287 171.3
[M]+ 290.18765 170.8
[M]- 290.18875 170.8
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