| SpectraBase Compound ID | JWNySgR1S9S |
|---|---|
| InChI | InChI=1S/C13H15N3O4S/c1-9-2-4-11(5-3-9)21(19,20)16-12(13(17)18)6-10-7-14-8-15-10/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18) |
| InChIKey | VZPHXKVSMQQSEI-UHFFFAOYSA-N |
| Mol Weight | 309.34 g/mol |
| Molecular Formula | C13H15N3O4S |
| Exact Mass | 309.078327 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8N9QIfzAJit |
|---|---|
| Name | N(.alpha.)-Tosylhistidine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 309.078327145 u |
| Formula | C13H15N3O4S |
| InChI | InChI=1S/C13H15N3O4S/c1-9-2-4-11(5-3-9)21(19,20)16-12(13(17)18)6-10-7-14-8-15-10/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18) |
| InChIKey | VZPHXKVSMQQSEI-UHFFFAOYSA-N |
| Molecular Weight | 309.340 g/mol |
| SMILES | C1(=CC=C(C=C1)C)S(=O)(=O)NC(CC1=CN=CN1)C(O)=O |