![3-[(4-Bromo-2-fluoroanilino)carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid](/api/spectrum/9YEd27uNmGQ/structure.png?h=300&w=458 "3-[(4-Bromo-2-fluoroanilino)carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid")
| SpectraBase Compound ID | 2NSRoRKhooP |
|---|---|
| InChI | InChI=1S/C15H15BrFNO3/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h3-4,6-8,12-13H,1-2,5H2,(H,18,19)(H,20,21)/t7-,8+,12-,13-/m1/s1 |
| InChIKey | CCSMAGQESJJQCT-PTYMLPSESA-N |
| Mol Weight | 356.19 g/mol |
| Molecular Formula | C15H15BrFNO3 |
| Exact Mass | 355.021935 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9YEd27uNmGQ |
|---|---|
| Name | 3-[(4-Bromo-2-fluoroanilino)carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 355.021934507 u |
| Formula | C15H15BrFNO3 |
| InChI | InChI=1S/C15H15BrFNO3/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h3-4,6-8,12-13H,1-2,5H2,(H,18,19)(H,20,21)/t7-,8+,12-,13-/m1/s1 |
| InChIKey | CCSMAGQESJJQCT-PTYMLPSESA-N |
| Molecular Weight | 356.191 g/mol |
| SMILES | OC([C@]1([C@](C(NC=2C(=CC(=CC2)Br)F)=O)([C@]2(C[C@@]1(CC2)[H])[H])[H])[H])=O |