| SpectraBase Compound ID | AxISyjNTEyd |
|---|---|
| InChI | InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12) |
| InChIKey | HKCLSDCBERVTCT-UHFFFAOYSA-N |
| Mol Weight | 180.16 g/mol |
| Molecular Formula | C8H8N2O3 |
| Exact Mass | 180.053492 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D3GG19a1MAX |
|---|---|
| Name | Isoniazid-m glycine conjugate P345 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 180.053492123 u |
| Formula | C8H8N2O3 |
| InChI | InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12) |
| InChIKey | HKCLSDCBERVTCT-UHFFFAOYSA-N |
| Molecular Weight | 180.163 g/mol |
| SMILES | C1=CN=CC=C1C(NCC(O)=O)=O |