| SpectraBase Compound ID | I4qi00Sc2b3 |
|---|---|
| InChI | InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) |
| InChIKey | QVUHJFKDUNYLJQ-UHFFFAOYSA-N |
| Mol Weight | 282.31 g/mol |
| Molecular Formula | C12H14N2O4S |
| Exact Mass | 282.067428 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1rP4rgre6iM |
|---|---|
| Name | Methane, sulfomyl tryptophan |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 282.067428109 u |
| Formula | C12H14N2O4S |
| InChI | InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) |
| InChIKey | QVUHJFKDUNYLJQ-UHFFFAOYSA-N |
| SMILES | C1=CC=CC2=C1C(CC(C(O)=O)NS(=O)(=O)C)=CN2 |