| SpectraBase Compound ID | C9HLWFZpwx8 |
|---|---|
| InChI | InChI=1S/C20H27N3OS/c1-20-10-9-15-14-6-4-13(24-2)11-12(14)3-5-16(15)17(20)7-8-18(20)22-23-19(21)25/h4,6,11,15-17H,3,5,7-10H2,1-2H3,(H3,21,23,25)/b22-18+ |
| InChIKey | CLNHAXMKDMWVOP-RELWKKBWSA-N |
| Mol Weight | 357.52 g/mol |
| Molecular Formula | C20H27N3OS |
| Exact Mass | 357.187484 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1y44uIes0lq |
|---|---|
| Name | Estrone methyl ether thiosemicarbazone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 357.187483674 u |
| Formula | C20H27N3OS |
| InChI | InChI=1S/C20H27N3OS/c1-20-10-9-15-14-6-4-13(24-2)11-12(14)3-5-16(15)17(20)7-8-18(20)22-23-19(21)25/h4,6,11,15-17H,3,5,7-10H2,1-2H3,(H3,21,23,25)/b22-18+ |
| InChIKey | CLNHAXMKDMWVOP-RELWKKBWSA-N |
| Molecular Weight | 357.516 g/mol |
| SMILES | C1(=CC=C2C(=C1)CCC1C2CCC2(C1CC\C2=N\NC(=S)N)C)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.853014 |