PubChemLite - Disodium oxybis(dodecylbenzenesulfonate) (C36H58O7S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)O)OC2=C(C(=CC=C2)S(=O)(=O)O)CCCCCCCCCCCC

InChI

InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42)

InChIKey

VQXYFNSWIHBOSJ-UHFFFAOYSA-N

Compound name

2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonic 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]+	667.36968	262.3
[M+Na]+	689.35162	260.5
[M-H]-	665.35512	261.7
[M+NH4]+	684.39622	261.1
[M+K]+	705.32556	251.7
[M+H-H2O]+	649.35966	251.6
[M+HCOO]-	711.36060	264.7
[M+CH3COO]-	725.37625	264.9
[M+Na-2H]-	687.33707	257.2
[M]+	666.36185	274.8
[M]-	666.36295	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.36968

262.3

[M+Na]+

689.35162

260.5

[M-H]-

665.35512

261.7

[M+NH4]+

684.39622

261.1

[M+K]+

705.32556

251.7

[M+H-H2O]+

649.35966

251.6

[M+HCOO]-

711.36060

264.7

[M+CH3COO]-

725.37625

264.9

[M+Na-2H]-

687.33707

257.2

[M]+

666.36185

274.8

[M]-

666.36295

274.8

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

Disodium oxybis(dodecylbenzenesulfonate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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