| SpectraBase Compound ID | 6NXy0AbC6EW |
|---|---|
| InChI | InChI=1S/C18H26BrNO3/c1-2-3-4-5-6-7-13-23-17(21)11-12-20-18(22)15-9-8-10-16(19)14-15/h8-10,14H,2-7,11-13H2,1H3,(H,20,22) |
| InChIKey | DGCBFNDBOHLFMZ-UHFFFAOYSA-N |
| Mol Weight | 384.31 g/mol |
| Molecular Formula | C18H26BrNO3 |
| Exact Mass | 383.109607 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | dhXTEYPpXM |
|---|---|
| Name | .beta.-Alanine, N-(3-bromobenzoyl)-, octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 383.109606698 u |
| Formula | C18H26BrNO3 |
| InChI | InChI=1S/C18H26BrNO3/c1-2-3-4-5-6-7-13-23-17(21)11-12-20-18(22)15-9-8-10-16(19)14-15/h8-10,14H,2-7,11-13H2,1H3,(H,20,22) |
| InChIKey | DGCBFNDBOHLFMZ-UHFFFAOYSA-N |
| Molecular Weight | 384.314 g/mol |
| SMILES | C1(=CC=CC(=C1)C(NCCC(OCCCCCCCC)=O)=O)Br |