| SpectraBase Compound ID | 7OaKJNC3UKV |
|---|---|
| InChI | InChI=1S/C8H10N2O6P2S/c11-17(12,13)8(18(14,15)16)10-7-9-5-3-1-2-4-6(5)19-7/h1-4,8H,(H,9,10)(H2,11,12,13)(H2,14,15,16) |
| InChIKey | WDRFJYZCRXWXDE-UHFFFAOYSA-N |
| Mol Weight | 324.18 g/mol |
| Molecular Formula | C8H10N2O6P2S |
| Exact Mass | 323.973481 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G3EL4HushFY |
|---|---|
| Name | (Benzthiazol-2-yl)-aminomethylenebisphosphonic-acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 323.973481214 u |
| Formula | C8H10N2O6P2S |
| InChI | InChI=1S/C8H10N2O6P2S/c11-17(12,13)8(18(14,15)16)10-7-9-5-3-1-2-4-6(5)19-7/h1-4,8H,(H,9,10)(H2,11,12,13)(H2,14,15,16) |
| InChIKey | WDRFJYZCRXWXDE-UHFFFAOYSA-N |
| Molecular Weight | 324.184 g/mol |
| Nominal Mass | 324 u |
| SMILES | C(P(=O)(O)O)(P(=O)(O)O)NC1=NC2=CC=CC=C2S1 |