| SpectraBase Compound ID | I9KgWm8BP3i |
|---|---|
| InChI | InChI=1S/C11H6N4O4S/c1-5-12-13-11(20-5)14-9(16)7-3-2-6(15(18)19)4-8(7)10(14)17/h2-4H,1H3 |
| InChIKey | CKKMUHNCERUBPK-UHFFFAOYSA-N |
| Mol Weight | 290.25 g/mol |
| Molecular Formula | C11H6N4O4S |
| Exact Mass | 290.010976 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1YRkQGS5eTn |
|---|---|
| Name | 2-(5-Methyl-1,3,4-thiadiazol-2-yl)-5-nitro-1H-isoindole-1,3(2H)-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 290.010975859 u |
| Formula | C11H6N4O4S |
| InChI | InChI=1S/C11H6N4O4S/c1-5-12-13-11(20-5)14-9(16)7-3-2-6(15(18)19)4-8(7)10(14)17/h2-4H,1H3 |
| InChIKey | CKKMUHNCERUBPK-UHFFFAOYSA-N |
| Molecular Weight | 290.253 g/mol |
| SMILES | CC=1SC(N2C(C3=CC(N(=O)=O)=CC=C3C2=O)=O)=NN1 |