SpectraBase Compound ID | KrJhzuwE6I0 |
---|---|
InChI | InChI=1S/C12H15NOS/c1-15-10-8-12(14)13-9-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,14)/b10-8+ |
InChIKey | INUPOERVCMJSKS-CSKARUKUSA-N |
Mol Weight | 221.32 g/mol |
Molecular Formula | C12H15NOS |
Exact Mass | 221.087435 g/mol |
SpectraBase Spectrum ID | AT8v95nhG0R |
---|---|
Name | Sinharine |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 221.087435280 u |
Formula | C12H15NOS |
InChI | InChI=1S/C12H15NOS/c1-15-10-8-12(14)13-9-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,14)/b10-8+ |
InChIKey | INUPOERVCMJSKS-CSKARUKUSA-N |
Molecular Weight | 221.318 g/mol |
SMILES | C(=O)(\C=C\SC)NCCC=1C=CC=CC1 |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900495 |