PubChemLite - Nonylphenol-11-ethoxylate (C37H68O12)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C37H68O12/c1-2-3-4-5-6-7-8-9-36-10-12-37(13-11-36)49-35-34-48-33-32-47-31-30-46-29-28-45-27-26-44-25-24-43-23-22-42-21-20-41-19-18-40-17-16-39-15-14-38/h10-13,38H,2-9,14-35H2,1H3

InChIKey

YFTZKLGVTSRCMS-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)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]+	705.47835	266.7
[M+Na]+	727.46029	267.0
[M-H]-	703.46379	252.2
[M+NH4]+	722.50489	269.1
[M+K]+	743.43423	264.0
[M+H-H2O]+	687.46833	267.7
[M+HCOO]-	749.46927	279.3
[M+CH3COO]-	763.48492	273.0
[M+Na-2H]-	725.44574	246.7
[M]+	704.47052	268.2
[M]-	704.47162	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.47835

266.7

[M+Na]+

727.46029

267.0

[M-H]-

703.46379

252.2

[M+NH4]+

722.50489

269.1

[M+K]+

743.43423

264.0

[M+H-H2O]+

687.46833

267.7

[M+HCOO]-

749.46927

279.3

[M+CH3COO]-

763.48492

273.0

[M+Na-2H]-

725.44574

246.7

[M]+

704.47052

268.2

[M]-

704.47162

268.2

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

Nonylphenol-11-ethoxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe