PubChemLite - Naphthalenesulfonic acid, diisononyl- (C28H44O3S)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCC(C)C)S(=O)(=O)O

InChI

InChI=1S/C28H44O3S/c1-22(2)15-9-5-7-11-17-24-21-25-18-13-14-20-27(25)28(32(29,30)31)26(24)19-12-8-6-10-16-23(3)4/h13-14,18,20-23H,5-12,15-17,19H2,1-4H3,(H,29,30,31)

InChIKey

JHKVPACJVPHLPT-UHFFFAOYSA-N

Compound name

2,3-bis(7-methyloctyl)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	218.0
[M+Na]+	483.29034	220.4
[M-H]-	459.29384	218.8
[M+NH4]+	478.33494	227.6
[M+K]+	499.26428	213.9
[M+H-H2O]+	443.29838	209.9
[M+HCOO]-	505.29932	226.4
[M+CH3COO]-	519.31497	236.4
[M+Na-2H]-	481.27579	213.5
[M]+	460.30057	225.9
[M]-	460.30167	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30840

218.0

[M+Na]+

483.29034

220.4

[M-H]-

459.29384

218.8

[M+NH4]+

478.33494

227.6

[M+K]+

499.26428

213.9

[M+H-H2O]+

443.29838

209.9

[M+HCOO]-

505.29932

226.4

[M+CH3COO]-

519.31497

236.4

[M+Na-2H]-

481.27579

213.5

[M]+

460.30057

225.9

[M]-

460.30167

225.9

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

Naphthalenesulfonic acid, diisononyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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