PubChemLite - Dinonylnaphthalenesulfonic acid (C28H44O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCC)S(=O)(=O)O

InChI

InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)

InChIKey

WDNQRCVBPNOTNV-UHFFFAOYSA-N

Compound name

2,3-di(nonyl)naphthalene-1-sulfonic acid

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]+	461.30840	218.3
[M+Na]+	483.29034	221.4
[M-H]-	459.29384	219.0
[M+NH4]+	478.33494	228.1
[M+K]+	499.26428	213.7
[M+H-H2O]+	443.29838	209.9
[M+HCOO]-	505.29932	228.9
[M+CH3COO]-	519.31497	234.8
[M+Na-2H]-	481.27579	215.8
[M]+	460.30057	227.5
[M]-	460.30167	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30840

218.3

[M+Na]+

483.29034

221.4

[M-H]-

459.29384

219.0

[M+NH4]+

478.33494

228.1

[M+K]+

499.26428

213.7

[M+H-H2O]+

443.29838

209.9

[M+HCOO]-

505.29932

228.9

[M+CH3COO]-

519.31497

234.8

[M+Na-2H]-

481.27579

215.8

[M]+

460.30057

227.5

[M]-

460.30167

227.5

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

Dinonylnaphthalenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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