| SpectraBase Spectrum ID |
6culvagoruV |
| Name |
Reboxetine hfb P1668 |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
509.143705329 u |
| Formula |
C23H22F7NO4 |
| InChI |
InChI=1S/C23H22F7NO4/c1-2-33-16-10-6-7-11-17(16)35-19(15-8-4-3-5-9-15)18-14-31(12-13-34-18)20(32)21(24,25)22(26,27)23(28,29)30/h3-11,18-19H,2,12-14H2,1H3 |
| InChIKey |
KBRGWSSTMXHMIR-UHFFFAOYSA-N |
| Molecular Weight |
509.421 g/mol |
| SMILES |
C1=CC(OCC)=C(OC(C2OCCN(C(C(C(F)(F)C(F)(F)F)(F)F)=O)C2)C=2C=CC=CC2)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.843897 |
