| SpectraBase Compound ID | CtsQfy7aLES |
|---|---|
| InChI | InChI=1S/C12H11ClN4O3/c13-10-3-1-9(2-4-10)11(18)7-20-12(19)5-6-17-8-14-15-16-17/h1-4,8H,5-7H2 |
| InChIKey | XCMHXYPWVONPGG-UHFFFAOYSA-N |
| Mol Weight | 294.7 g/mol |
| Molecular Formula | C12H11ClN4O3 |
| Exact Mass | 294.051968 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KqWkHUxpUZF |
|---|---|
| Name | 1H-1,2,3,4-Tetrazole-1-propanoic acid, 2-(4-chlorophenyl)-2-oxoethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 294.051967927 u |
| Formula | C12H11ClN4O3 |
| InChI | InChI=1S/C12H11ClN4O3/c13-10-3-1-9(2-4-10)11(18)7-20-12(19)5-6-17-8-14-15-16-17/h1-4,8H,5-7H2 |
| InChIKey | XCMHXYPWVONPGG-UHFFFAOYSA-N |
| Molecular Weight | 294.698 g/mol |
| SMILES | C1(=CC=C(C=C1)C(=O)COC(CCN1C=NN=N1)=O)Cl |