CID 572408

67589-72-4

Structural Information

Molecular Formula

C₂₃H₃₆O₂

SMILES

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

InChI

InChI=1S/C23H36O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h13-14,17-19,21H,3-12,15-16H2,1-2H3

InChIKey

LRWYNCNGLGBMSP-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 4-pentylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 344.27155 Da
Monoisotopic Mass: 8.6
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]+	345.278826	190.6
[M+Na]+	367.260768	192.0
[M-H]-	343.264274	194.8
[M+NH4]+	362.305373	203.6
[M+K]+	383.234708	187.6
[M+H-H2O]+	327.268810	181.7
[M+HCOO]-	389.269751	207.1
[M+CH3COO]-	403.285401	215.6
[M+Na-2H]-	365.246216	188.0
[M]+	344.27100142	190.7
[M]-	344.27209858	190.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe