PubChemLite - Nonylphenol-20-ethoxylate (C55H104O21)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C55H104O21/c1-2-3-4-5-6-7-8-9-54-10-12-55(13-11-54)76-53-52-75-51-50-74-49-48-73-47-46-72-45-44-71-43-42-70-41-40-69-39-38-68-37-36-67-35-34-66-33-32-65-31-30-64-29-28-63-27-26-62-25-24-61-23-22-60-21-20-59-19-18-58-17-16-57-15-14-56/h10-13,56H,2-9,14-53H2,1H3

InChIKey

JHJHUANFXVWPNF-UHFFFAOYSA-N

Compound name

2-[2-[2-[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]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]+	1101.7143	367.5
[M+Na]+	1123.6962	360.1
[M-H]-	1099.6997	352.0
[M+NH4]+	1118.7408	376.3
[M+K]+	1139.6702	363.3
[M+H-H2O]+	1083.7043	367.3
[M+HCOO]-	1145.7052	371.0
[M+CH3COO]-	1159.7209	325.9
[M+Na-2H]-	1121.6817	336.5
[M]+	1100.7065	379.3
[M]-	1100.7075	379.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1101.7143

367.5

[M+Na]+

1123.6962

360.1

[M-H]-

1099.6997

352.0

[M+NH4]+

1118.7408

376.3

[M+K]+

1139.6702

363.3

[M+H-H2O]+

1083.7043

367.3

[M+HCOO]-

1145.7052

371.0

[M+CH3COO]-

1159.7209

325.9

[M+Na-2H]-

1121.6817

336.5

[M]+

1100.7065

379.3

[M]-

1100.7075

379.3

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

Nonylphenol-20-ethoxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe