| SpectraBase Compound ID | I85cSgADyBR |
|---|---|
| InChI | InChI=1S/C22H33N3OS/c26-19(21-7-13-1-14(8-21)3-15(2-13)9-21)24-25-20(27)23-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2,(H,24,26)(H2,23,25,27)/t13-,14+,15-,16-,17+,18-,21-,22- |
| InChIKey | GTFCRRSSDUNNEV-RIAMUHENSA-N |
| Mol Weight | 387.6 g/mol |
| Molecular Formula | C22H33N3OS |
| Exact Mass | 387.234434 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | G2llygsPH43 |
|---|---|
| Name | 1-(1-Adamantylcarbonyl)-4-(1-adamantyl)-3-thiosemicarbazide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 387.234433868 u |
| Formula | C22H33N3OS |
| InChI | InChI=1S/C22H33N3OS/c26-19(21-7-13-1-14(8-21)3-15(2-13)9-21)24-25-20(27)23-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2,(H,24,26)(H2,23,25,27)/t13-,14+,15-,16-,17+,18-,21-,22- |
| InChIKey | GTFCRRSSDUNNEV-RIAMUHENSA-N |
| Molecular Weight | 387.586 g/mol |
| SMILES | C12(C(NNC(NC34C[C@]5(C[C@@](C4)(C[C@@](C3)(C5)[H])[H])[H])=S)=O)C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930017 |