CID 448876

Octoxynol-3

Structural Information

Molecular Formula

C₂₀H₃₄O₄

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCO

InChI

InChI=1S/C20H34O4/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)24-15-14-23-13-12-22-11-10-21/h6-9,21H,10-16H2,1-5H3

InChIKey

OLOHNJXENGJYTB-UHFFFAOYSA-N

Compound name

2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 34
Patents: 338.2457 Da
Monoisotopic Mass: 4.3
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]+	339.252976	187.4
[M+Na]+	361.234918	191.2
[M-H]-	337.238424	188.4
[M+NH4]+	356.279523	200.7
[M+K]+	377.208858	189.0
[M+H-H2O]+	321.242960	180.6
[M+HCOO]-	383.243901	204.4
[M+CH3COO]-	397.259551	211.2
[M+Na-2H]-	359.220366	190.4
[M]+	338.24515142	194.5
[M]-	338.24624858	194.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe