PubChemLite - P-cumenethiosulfonic acid s,s-(2-(dimethylamino)trimethylene) ester (C23H33NO4S4)

Structural Information

Molecular Formula

SMILES

CC(CS)C1=CC=C(C=C1)S(=O)(=O)CC(CS(=O)(=O)C2=CC=C(C=C2)C(C)CS)N(C)C

InChI

InChI=1S/C23H33NO4S4/c1-17(13-29)19-5-9-22(10-6-19)31(25,26)15-21(24(3)4)16-32(27,28)23-11-7-20(8-12-23)18(2)14-30/h5-12,17-18,21,29-30H,13-16H2,1-4H3

InChIKey

UMNZULVAXBFNFN-UHFFFAOYSA-N

Compound name

2-[4-[2-(dimethylamino)-3-[4-(1-sulfanylpropan-2-yl)phenyl]sulfonylpropyl]sulfonylphenyl]propane-1-thiol

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]+	516.13658	219.0
[M+Na]+	538.11852	220.3
[M-H]-	514.12202	221.4
[M+NH4]+	533.16312	224.4
[M+K]+	554.09246	211.4
[M+H-H2O]+	498.12656	209.8
[M+HCOO]-	560.12750	214.3
[M+CH3COO]-	574.14315	242.3
[M+Na-2H]-	536.10397	218.7
[M]+	515.12875	221.4
[M]-	515.12985	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13658

219.0

[M+Na]+

538.11852

220.3

[M-H]-

514.12202

221.4

[M+NH4]+

533.16312

224.4

[M+K]+

554.09246

211.4

[M+H-H2O]+

498.12656

209.8

[M+HCOO]-

560.12750

214.3

[M+CH3COO]-

574.14315

242.3

[M+Na-2H]-

536.10397

218.7

[M]+

515.12875

221.4

[M]-

515.12985

221.4

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

P-cumenethiosulfonic acid s,s-(2-(dimethylamino)trimethylene) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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