Nonoxynol-9 (C33H60O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

InChIKey

FBWNMEQMRUMQSO-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)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]+	617.42592	245.7
[M+Na]+	639.40786	247.8
[M-H]-	615.41136	231.4
[M+NH4]+	634.45246	246.7
[M+K]+	655.38180	243.4
[M+H-H2O]+	599.41590	246.9
[M+HCOO]-	661.41684	260.1
[M+CH3COO]-	675.43249	259.0
[M+Na-2H]-	637.39331	228.3
[M]+	616.41809	246.4
[M]-	616.41919	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.42592

245.7

[M+Na]+

639.40786

247.8

[M-H]-

615.41136

231.4

[M+NH4]+

634.45246

246.7

[M+K]+

655.38180

243.4

[M+H-H2O]+

599.41590

246.9

[M+HCOO]-

661.41684

260.1

[M+CH3COO]-

675.43249

259.0

[M+Na-2H]-

637.39331

228.3

[M]+

616.41809

246.4

[M]-

616.41919

246.4

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

Nonoxynol-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe