| SpectraBase Compound ID | BmKD0Del638 |
|---|---|
| InChI | InChI=1S/C15H12O3S/c16-14(17)9-19-15-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)15/h1-8,15H,9H2,(H,16,17) |
| InChIKey | FJTZYVXPOUIJIX-UHFFFAOYSA-N |
| Mol Weight | 272.32 g/mol |
| Molecular Formula | C15H12O3S |
| Exact Mass | 272.050715 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 6VzdYlICvKS |
|---|---|
| Name | (9-Xanthenylthio)acetic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 272.050715417 u |
| Formula | C15H12O3S |
| InChI | InChI=1S/C15H12O3S/c16-14(17)9-19-15-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)15/h1-8,15H,9H2,(H,16,17) |
| InChIKey | FJTZYVXPOUIJIX-UHFFFAOYSA-N |
| SMILES | OC(CSC1C=2C=CC=CC2OC=2C=CC=CC12)=O |
| Spectrum/Structure Validation Score (Raman) | 0.929188 |