CID 105551

67679-63-4

Structural Information

Molecular Formula

C₂₀H₃₀O₃

SMILES

CCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OCC

InChI

InChI=1S/C20H30O3/c1-3-5-6-7-16-8-10-17(11-9-16)20(21)23-19-14-12-18(13-15-19)22-4-2/h12-17H,3-11H2,1-2H3

InChIKey

MQMODHKFYZEGRC-UHFFFAOYSA-N

Compound name

(4-ethoxyphenyl) 4-pentylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 421
Patents: 318.21948 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.226756	180.1
[M+Na]+	341.208698	182.7
[M-H]-	317.212204	185.0
[M+NH4]+	336.253303	194.2
[M+K]+	357.182638	179.7
[M+H-H2O]+	301.216740	171.7
[M+HCOO]-	363.217681	197.9
[M+CH3COO]-	377.233331	208.7
[M+Na-2H]-	339.194146	179.3
[M]+	318.21893142	180.6
[M]-	318.22002858	180.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe