CID 59236950

Phenoxyethyl caprylate

Structural Information

Molecular Formula

C₁₆H₂₄O₃

SMILES

CCCCCCCC(=O)OCCOC1=CC=CC=C1

InChI

InChI=1S/C16H24O3/c1-2-3-4-5-9-12-16(17)19-14-13-18-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3

InChIKey

FTLLYZOWBWEERE-UHFFFAOYSA-N

Compound name

2-phenoxyethyl octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 270
Patents: 264.17255 Da
Monoisotopic Mass: 4.8
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]+	265.17983	164.8
[M+Na]+	287.16177	175.7
[M+NH4]+	282.20637	171.8
[M+K]+	303.13571	168.1
[M-H]-	263.16527	166.0
[M+Na-2H]-	285.14722	169.9
[M]+	264.17200	166.5
[M]-	264.17310	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe