CID 597155

67589-41-7

Structural Information

Molecular Formula

C₂₀H₃₀O₃

SMILES

CCCCOC1=CC=C(C=C1)OC(=O)C2CCC(CC2)CCC

InChI

InChI=1S/C20H30O3/c1-3-5-15-22-18-11-13-19(14-12-18)23-20(21)17-9-7-16(6-4-2)8-10-17/h11-14,16-17H,3-10,15H2,1-2H3

InChIKey

OBOYCOSBIKGKKI-UHFFFAOYSA-N

Compound name

(4-butoxyphenyl) 4-propylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 460
Patents: 318.21948 Da
Monoisotopic Mass: 6.3
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