CID 107248

4223-17-0

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CCCCCCCCC1=CC=C(C=C1)OCC2CO2

InChI

InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-13-17-14-19-17/h9-12,17H,2-8,13-14H2,1H3

InChIKey

DEVITEWVQCISFK-UHFFFAOYSA-N

Compound name

2-[(4-octylphenoxy)methyl]oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 447
Patents: 262.19327 Da
Monoisotopic Mass: 5.6
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]+	263.200546	162.7
[M+Na]+	285.182488	169.7
[M-H]-	261.185994	170.0
[M+NH4]+	280.227093	173.8
[M+K]+	301.156428	167.3
[M+H-H2O]+	245.190530	154.7
[M+HCOO]-	307.191471	184.7
[M+CH3COO]-	321.207121	201.5
[M+Na-2H]-	283.167936	167.5
[M]+	262.19272142	170.3
[M]-	262.19381858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe