| SpectraBase Compound ID | 64thXN2NEAS |
|---|---|
| InChI | InChI=1S/C16H17NO3/c1-20-16(19)14(9-12-17-10-5-6-11-17)15(18)13-7-3-2-4-8-13/h2-8,10-11,14H,9,12H2,1H3 |
| InChIKey | HZWQRDYBJYFZCQ-UHFFFAOYSA-N |
| Mol Weight | 271.32 g/mol |
| Molecular Formula | C16H17NO3 |
| Exact Mass | 271.120843 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3SSnc4AVvyf |
|---|---|
| Name | Methyl 2-benzoyl-4-(pyrrol-1'-yl)butyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 271.120843408 u |
| Formula | C16H17NO3 |
| InChI | InChI=1S/C16H17NO3/c1-20-16(19)14(9-12-17-10-5-6-11-17)15(18)13-7-3-2-4-8-13/h2-8,10-11,14H,9,12H2,1H3 |
| InChIKey | HZWQRDYBJYFZCQ-UHFFFAOYSA-N |
| SMILES | C(C(=O)C1=CC=CC=C1)(C(=O)OC)CCN1C=CC=C1 |