CID 94543

4-octylphenol monoethoxylate

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CCCCCCCCC1=CC=C(C=C1)OCCO

InChI

InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3

InChIKey

BHNQPLPANNDEGL-UHFFFAOYSA-N

Compound name

2-(4-octylphenoxy)ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 12393
Patents: 250.19328 Da
Monoisotopic Mass: 5.0
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]+	251.200556	162.8
[M+Na]+	273.182498	167.6
[M-H]-	249.186004	163.9
[M+NH4]+	268.227103	179.5
[M+K]+	289.156438	164.1
[M+H-H2O]+	233.190540	156.0
[M+HCOO]-	295.191481	183.9
[M+CH3COO]-	309.207131	195.0
[M+Na-2H]-	271.167946	166.0
[M]+	250.19273142	166.6
[M]-	250.19382858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe