PubChemLite - Nonylphenol-12-ethoxylate (C39H72O13)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C39H72O13/c1-2-3-4-5-6-7-8-9-38-10-12-39(13-11-38)52-37-36-51-35-34-50-33-32-49-31-30-48-29-28-47-27-26-46-25-24-45-23-22-44-21-20-43-19-18-42-17-16-41-15-14-40/h10-13,40H,2-9,14-37H2,1H3

InChIKey

WIHIUFRJMOAJFO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

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]+	749.50458	277.4
[M+Na]+	771.48652	276.8
[M-H]-	747.49002	262.7
[M+NH4]+	766.53112	280.4
[M+K]+	787.46046	274.5
[M+H-H2O]+	731.49456	278.2
[M+HCOO]-	793.49550	289.1
[M+CH3COO]-	807.51115	279.7
[M+Na-2H]-	769.47197	256.1
[M]+	748.49675	279.5
[M]-	748.49785	279.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.50458

277.4

[M+Na]+

771.48652

276.8

[M-H]-

747.49002

262.7

[M+NH4]+

766.53112

280.4

[M+K]+

787.46046

274.5

[M+H-H2O]+

731.49456

278.2

[M+HCOO]-

793.49550

289.1

[M+CH3COO]-

807.51115

279.7

[M+Na-2H]-

769.47197

256.1

[M]+

748.49675

279.5

[M]-

748.49785

279.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nonylphenol-12-ethoxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe