| SpectraBase Compound ID | DGmhbE3of18 |
|---|---|
| InChI | InChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16-9(7-24-5-1-4-17)12(21)15-6-11(19)20/h4,8-9H,1-3,5-7,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23) |
| InChIKey | RDNSBKKJIQKSJT-UHFFFAOYSA-N |
| Mol Weight | 363.39 g/mol |
| Molecular Formula | C13H21N3O7S |
| Exact Mass | 363.110021 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DfOt1ux2Hq1 |
|---|---|
| Name | 3-oxo-Prgsh |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 363.110021195 u |
| Formula | C13H21N3O7S |
| InChI | InChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16-9(7-24-5-1-4-17)12(21)15-6-11(19)20/h4,8-9H,1-3,5-7,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23) |
| InChIKey | RDNSBKKJIQKSJT-UHFFFAOYSA-N |
| Molecular Weight | 363.385 g/mol |
| SMILES | C(C(NCC(=O)O)=O)(NC(=O)CCC(C(=O)O)N)CSCCC=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.829879 |