CID 170050

38444-15-4

Structural Information

Molecular Formula

C₂₄H₃₂O₃

SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCC

InChI

InChI=1S/C24H32O3/c1-3-5-7-9-19-26-22-17-13-21(14-18-22)24(25)27-23-15-11-20(12-16-23)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3

InChIKey

IRMSQSDYVDQMKE-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 4-hexoxybenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 70
Patents: 368.23514 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]+	369.242416	194.8
[M+Na]+	391.224358	198.7
[M-H]-	367.227864	200.0
[M+NH4]+	386.268963	206.9
[M+K]+	407.198298	194.1
[M+H-H2O]+	351.232400	185.3
[M+HCOO]-	413.233341	215.5
[M+CH3COO]-	427.248991	219.4
[M+Na-2H]-	389.209806	194.7
[M]+	368.23459142	200.9
[M]-	368.23568858	200.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe