| SpectraBase Compound ID | D0lP8rMfDDE |
|---|---|
| InChI | InChI=1S/C8H10N2S.CHF3O3S/c9-8(10)11-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H,6H2,(H3,9,10);(H,5,6,7) |
| InChIKey | PWDLPUQOBURDLK-UHFFFAOYSA-N |
| Mol Weight | 316.31 g/mol |
| Molecular Formula | C9H11F3N2O3S2 |
| Exact Mass | 316.016319 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LhvsxPODxJP |
|---|---|
| Name | Trifluoromethanesulfonic acid, compound with 2-benzyl-2-thiopseudourea |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 316.016319056 u |
| Formula | C9H11F3N2O3S2 |
| InChI | InChI=1S/C8H10N2S.CHF3O3S/c9-8(10)11-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H,6H2,(H3,9,10);(H,5,6,7) |
| InChIKey | PWDLPUQOBURDLK-UHFFFAOYSA-N |
| Molecular Weight | 316.313 g/mol |
| SMILES | OS(C(F)(F)F)(=O)=O.N=C(SCC1=CC=CC=C1)N |