| SpectraBase Compound ID | JHV4IXagQFY |
|---|---|
| InChI | InChI=1S/C19H20F3NO3S/c1-25-16-10-18(17(26-2)9-14(16)7-8-23-12-24)27-11-13-3-5-15(6-4-13)19(20,21)22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24) |
| InChIKey | XULPYSBCMLXQMO-UHFFFAOYSA-N |
| Mol Weight | 399.43 g/mol |
| Molecular Formula | C19H20F3NO3S |
| Exact Mass | 399.111599 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8rIb69Jf4Q2 |
|---|---|
| Name | 2C-T-31 Form |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 399.111599168 u |
| Formula | C19H20F3NO3S |
| InChI | InChI=1S/C19H20F3NO3S/c1-25-16-10-18(17(26-2)9-14(16)7-8-23-12-24)27-11-13-3-5-15(6-4-13)19(20,21)22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24) |
| InChIKey | XULPYSBCMLXQMO-UHFFFAOYSA-N |
| Molecular Weight | 399.428 g/mol |
| SMILES | C1(=C(C=C(C(=C1)OC)CCNC=O)OC)SCC=1C=CC(C(F)(F)F)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.847475 |