| SpectraBase Compound ID | 6Ae5bytTSrL |
|---|---|
| InChI | InChI=1S/C16H13NO2/c1-19-16(18)14-9-10-15(17)13(11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,17H2,1H3 |
| InChIKey | ALUNEEBAKSTGSA-UHFFFAOYSA-N |
| Mol Weight | 251.28 g/mol |
| Molecular Formula | C16H13NO2 |
| Exact Mass | 251.094629 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1r8583EfJMD |
|---|---|
| Name | Methyl 4-amino-3-(phenylethynyl)benzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 251.094628661 u |
| Formula | C16H13NO2 |
| InChI | InChI=1S/C16H13NO2/c1-19-16(18)14-9-10-15(17)13(11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,17H2,1H3 |
| InChIKey | ALUNEEBAKSTGSA-UHFFFAOYSA-N |
| Molecular Weight | 251.285 g/mol |
| SMILES | C=1(C=C(C(N)=CC1)C#CC1=CC=CC=C1)C(=O)OC |