PubChemLite - Nonylphenol-17-ethoxylate (C49H92O18)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C49H92O18/c1-2-3-4-5-6-7-8-9-48-10-12-49(13-11-48)67-47-46-66-45-44-65-43-42-64-41-40-63-39-38-62-37-36-61-35-34-60-33-32-59-31-30-58-29-28-57-27-26-56-25-24-55-23-22-54-21-20-53-19-18-52-17-16-51-15-14-50/h10-13,50H,2-9,14-47H2,1H3

InChIKey

XYFPAHRNVLCKAN-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[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]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]+	969.63564	332.8
[M+Na]+	991.61758	327.8
[M-H]-	967.62108	317.6
[M+NH4]+	986.66218	339.4
[M+K]+	1007.5915	329.1
[M+H-H2O]+	951.62562	333.0
[M+HCOO]-	1013.6266	339.5
[M+CH3COO]-	1027.6422	310.3
[M+Na-2H]-	989.60303	305.3
[M]+	968.62781	340.0
[M]-	968.62891	340.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

969.63564

332.8

[M+Na]+

991.61758

327.8

[M-H]-

967.62108

317.6

[M+NH4]+

986.66218

339.4

[M+K]+

1007.5915

329.1

[M+H-H2O]+

951.62562

333.0

[M+HCOO]-

1013.6266

339.5

[M+CH3COO]-

1027.6422

310.3

[M+Na-2H]-

989.60303

305.3

[M]+

968.62781

340.0

[M]-

968.62891

340.0

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

Nonylphenol-17-ethoxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe