PubChemLite - Dinonylnaphthalenesulfonic acid, calcium salt (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	219.1
[M+Na]+	483.29034	229.3
[M+NH4]+	478.33494	224.8
[M+K]+	499.26428	217.7
[M-H]-	459.29384	220.1
[M+Na-2H]-	481.27579	221.1
[M]+	460.30057	221.4
[M]-	460.30167	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30840

219.1

[M+Na]+

483.29034

229.3

[M+NH4]+

478.33494

224.8

[M+K]+

499.26428

217.7

[M-H]-

459.29384

220.1

[M+Na-2H]-

481.27579

221.1

[M]+

460.30057

221.4

[M]-

460.30167

221.4

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

Dinonylnaphthalenesulfonic acid, calcium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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