CID 44153182

2-(isooctylphenoxy)ethanol

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CC(C)CCCCCC1=CC=CC=C1OCCO

InChI

InChI=1S/C16H26O2/c1-14(2)8-4-3-5-9-15-10-6-7-11-16(15)18-13-12-17/h6-7,10-11,14,17H,3-5,8-9,12-13H2,1-2H3

InChIKey

SMCOUSXSTLPDQA-UHFFFAOYSA-N

Compound name

2-[2-(6-methylheptyl)phenoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 258
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	163.4
[M+Na]+	273.182498	168.0
[M-H]-	249.186004	164.6
[M+NH4]+	268.227103	180.1
[M+K]+	289.156438	164.9
[M+H-H2O]+	233.190540	156.7
[M+HCOO]-	295.191481	183.5
[M+CH3COO]-	309.207131	195.8
[M+Na-2H]-	271.167946	165.3
[M]+	250.19273142	166.6
[M]-	250.19382858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe