PubChemLite - Nonylphenol-15-ethoxylate (C45H84O16)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C45H84O16/c1-2-3-4-5-6-7-8-9-44-10-12-45(13-11-44)61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-48-17-16-47-15-14-46/h10-13,46H,2-9,14-43H2,1H3

InChIKey

KWHLVBVRNXHSAN-UHFFFAOYSA-N

Compound name

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]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]+	881.58318	310.2
[M+Na]+	903.56512	307.0
[M-H]-	879.56862	295.3
[M+NH4]+	898.60972	315.5
[M+K]+	919.53906	306.9
[M+H-H2O]+	863.57316	310.7
[M+HCOO]-	925.57410	319.0
[M+CH3COO]-	939.58975	298.7
[M+Na-2H]-	901.55057	285.2
[M]+	880.57535	315.0
[M]-	880.57645	315.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.58318

310.2

[M+Na]+

903.56512

307.0

[M-H]-

879.56862

295.3

[M+NH4]+

898.60972

315.5

[M+K]+

919.53906

306.9

[M+H-H2O]+

863.57316

310.7

[M+HCOO]-

925.57410

319.0

[M+CH3COO]-

939.58975

298.7

[M+Na-2H]-

901.55057

285.2

[M]+

880.57535

315.0

[M]-

880.57645

315.0

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

Nonylphenol-15-ethoxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe