CID 105550

67679-52-1

Structural Information

Molecular Formula

C₂₁H₃₂O₃

SMILES

CCCCCOC1=CC=C(C=C1)OC(=O)C2CCC(CC2)CCC

InChI

InChI=1S/C21H32O3/c1-3-5-6-16-23-19-12-14-20(15-13-19)24-21(22)18-10-8-17(7-4-2)9-11-18/h12-15,17-18H,3-11,16H2,1-2H3

InChIKey

IPMUTUVKXHUGPA-UHFFFAOYSA-N

Compound name

(4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 332.23514 Da
Monoisotopic Mass: 6.9
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]+	333.242416	184.7
[M+Na]+	355.224358	186.8
[M-H]-	331.227864	189.3
[M+NH4]+	350.268963	198.1
[M+K]+	371.198298	183.5
[M+H-H2O]+	315.232400	176.0
[M+HCOO]-	377.233341	202.1
[M+CH3COO]-	391.248991	211.7
[M+Na-2H]-	353.209806	183.3
[M]+	332.23459142	185.5
[M]-	332.23568858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe