CID 558177

70602-95-8

Structural Information

Molecular Formula

C₂₂H₃₄O₂

SMILES

CCCCCC1=CC=C(C=C1)OC(=O)C2CCC(CC2)CCCC

InChI

InChI=1S/C22H34O2/c1-3-5-7-9-19-12-16-21(17-13-19)24-22(23)20-14-10-18(11-15-20)8-6-4-2/h12-13,16-18,20H,3-11,14-15H2,1-2H3

InChIKey

DKCNOTQUELVMHN-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 4-butylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 330.2559 Da
Monoisotopic Mass: 8.1
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]+	331.263176	186.1
[M+Na]+	353.245118	187.9
[M-H]-	329.248624	190.5
[M+NH4]+	348.289723	199.7
[M+K]+	369.219058	183.8
[M+H-H2O]+	313.253160	177.4
[M+HCOO]-	375.254101	203.0
[M+CH3COO]-	389.269751	212.7
[M+Na-2H]-	351.230566	184.1
[M]+	330.25535142	185.8
[M]-	330.25644858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe