| SpectraBase Compound ID | 3mqzDToT7o1 |
|---|---|
| InChI | InChI=1S/C12H18N2O4S/c1-3-13-6-7-14-12(16)10-8-9(19(2,17)18)4-5-11(10)15/h4-5,8,13,15H,3,6-7H2,1-2H3,(H,14,16) |
| InChIKey | NZPFEYKKIOJDBJ-UHFFFAOYSA-N |
| Mol Weight | 286.35 g/mol |
| Molecular Formula | C12H18N2O4S |
| Exact Mass | 286.098728 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5CHuURwcQ9E |
|---|---|
| Name | Tiapride-m (o-desethyl) |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 286.098728238 u |
| Formula | C12H18N2O4S |
| InChI | InChI=1S/C12H18N2O4S/c1-3-13-6-7-14-12(16)10-8-9(19(2,17)18)4-5-11(10)15/h4-5,8,13,15H,3,6-7H2,1-2H3,(H,14,16) |
| InChIKey | NZPFEYKKIOJDBJ-UHFFFAOYSA-N |
| SMILES | C=1(C(NCCNCC)=O)C=C(S(=O)(=O)C)C=CC1O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.90638 |