| SpectraBase Compound ID | 4Ggtc7nT5X0 |
|---|---|
| InChI | InChI=1S/C17H22N2O2S2/c1-10(2)16-19-14(9-23-16)17-18-13(8-22-17)6-7-15(21-5)11(3)12(4)20/h6-11,15H,1-5H3/b7-6+/t11-,15-/m1/s1 |
| InChIKey | DYTYLMNUPWHHGQ-QGGFIBCDSA-N |
| Mol Weight | 350.5 g/mol |
| Molecular Formula | C17H22N2O2S2 |
| Exact Mass | 350.11227 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LX2AmiHcZhz |
|---|---|
| Name | (+)-cystothiazole E |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 350.112270302 u |
| Formula | C17H22N2O2S2 |
| InChI | InChI=1S/C17H22N2O2S2/c1-10(2)16-19-14(9-23-16)17-18-13(8-22-17)6-7-15(21-5)11(3)12(4)20/h6-11,15H,1-5H3/b7-6+/t11-,15-/m1/s1 |
| InChIKey | DYTYLMNUPWHHGQ-QGGFIBCDSA-N |
| Molecular Weight | 350.495 g/mol |
| SMILES | C=1(N=C(C(C)C)SC1)C1=NC(\C=C\[C@]([C@@](C(=O)C)(C)[H])(OC)[H])=CS1 |