| SpectraBase Compound ID | 7IzWlytVAAd |
|---|---|
| InChI | InChI=1S/C22H27N3O3S/c1-2-3-7-14-28-20(26)16-23-21(27)18-10-12-19(13-11-18)25-22(29)24-15-17-8-5-4-6-9-17/h4-6,8-13H,2-3,7,14-16H2,1H3,(H,23,27)(H2,24,25,29) |
| InChIKey | ZMKASHHGHVHOOC-UHFFFAOYSA-N |
| Mol Weight | 413.54 g/mol |
| Molecular Formula | C22H27N3O3S |
| Exact Mass | 413.177313 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8nJXqVgHY8J |
|---|---|
| Name | p-(3-Benzyl-2-thioureido)hippuric acid, pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 413.177312912 u |
| Formula | C22H27N3O3S |
| InChI | InChI=1S/C22H27N3O3S/c1-2-3-7-14-28-20(26)16-23-21(27)18-10-12-19(13-11-18)25-22(29)24-15-17-8-5-4-6-9-17/h4-6,8-13H,2-3,7,14-16H2,1H3,(H,23,27)(H2,24,25,29) |
| InChIKey | ZMKASHHGHVHOOC-UHFFFAOYSA-N |
| Molecular Weight | 413.536 g/mol |
| SMILES | N(CC1=CC=CC=C1)C(NC=1C=CC(C(NCC(OCCCCC)=O)=O)=CC1)=S |