| SpectraBase Compound ID | 47iEXilClqb |
|---|---|
| InChI | InChI=1S/C8H6N2O2/c9-3-6-12-8(11)7-1-4-10-5-2-7/h1-2,4-5H,6H2 |
| InChIKey | GASFPBGWFOIGLB-UHFFFAOYSA-N |
| Mol Weight | 162.15 g/mol |
| Molecular Formula | C8H6N2O2 |
| Exact Mass | 162.042927 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | YyQC9EljxL |
|---|---|
| Name | Isonicotinic acid, cyanomethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 162.042927439 u |
| Formula | C8H6N2O2 |
| InChI | InChI=1S/C8H6N2O2/c9-3-6-12-8(11)7-1-4-10-5-2-7/h1-2,4-5H,6H2 |
| InChIKey | GASFPBGWFOIGLB-UHFFFAOYSA-N |
| Molecular Weight | 162.148 g/mol |
| SMILES | C=1C(=CC=NC1)C(OCC#N)=O |