CID 72384

Nonylbenzene-peg8-oh

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3

InChIKey

XXPRRHYTDCWGRP-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Related CIDs

2D Structure

4
Annotation Hits: 1
References: 391
Patents: 572.39246 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]+	573.39974	235.4
[M+Na]+	595.38168	238.4
[M-H]-	571.38518	221.3
[M+NH4]+	590.42628	235.7
[M+K]+	611.35562	233.3
[M+H-H2O]+	555.38972	230.9
[M+HCOO]-	617.39066	250.7
[M+CH3COO]-	631.40631	251.8
[M+Na-2H]-	593.36713	219.4
[M]+	572.39191	236.0
[M]-	572.39301	236.0

Literature stripe

Patent stripe