| SpectraBase Compound ID | CaLSBUTj3Wz |
|---|---|
| InChI | InChI=1S/C11H13NO4/c1-16-10-6-4-9(5-7-10)11(13)3-2-8-12(14)15/h4-7H,2-3,8H2,1H3 |
| InChIKey | DTMZIPDHKULYJD-UHFFFAOYSA-N |
| Mol Weight | 223.23 g/mol |
| Molecular Formula | C11H13NO4 |
| Exact Mass | 223.084458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7lXbjaq0Ofx |
|---|---|
| Name | 1-(4'-Methoxyphenyl)-4-nitro-1-butanone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 223.084457899 u |
| Formula | C11H13NO4 |
| InChI | InChI=1S/C11H13NO4/c1-16-10-6-4-9(5-7-10)11(13)3-2-8-12(14)15/h4-7H,2-3,8H2,1H3 |
| InChIKey | DTMZIPDHKULYJD-UHFFFAOYSA-N |
| Molecular Weight | 223.228 g/mol |
| SMILES | C(CCCN(=O)=O)(=O)C=1C=CC(=CC1)OC |