| SpectraBase Compound ID | 1xDqOfYwqD9 |
|---|---|
| InChI | InChI=1S/C6H8N2O2S/c7-3-1-5-11(9,10)6-2-4-8/h1-2,5-6H2 |
| InChIKey | PPHKBPXYLUBVBY-UHFFFAOYSA-N |
| Mol Weight | 172.2 g/mol |
| Molecular Formula | C6H8N2O2S |
| Exact Mass | 172.030649 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 4GwcllL7rlb |
|---|---|
| Name | 3,3'-Sulfonyldipropionitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.030648678 u |
| Formula | C6H8N2O2S |
| InChI | InChI=1S/C6H8N2O2S/c7-3-1-5-11(9,10)6-2-4-8/h1-2,5-6H2 |
| InChIKey | PPHKBPXYLUBVBY-UHFFFAOYSA-N |
| SMILES | C(S(CCC#N)(=O)=O)CC#N |
| Spectrum/Structure Validation Score (Raman) | 0.993319 |