| SpectraBase Compound ID | IeZ8SoF4hQF |
|---|---|
| InChI | InChI=1S/C20H25ClO/c1-12-4-6-14-13-5-7-16-18(21)17(22)9-11-20(16,3)15(13)8-10-19(12,14)2/h4,9,11,13-15H,5-8,10H2,1-3H3/t13-,14-,15-,19+,20+/m0/s1 |
| InChIKey | KBALZIROGPVUDI-PSYRKBHYSA-N |
| Mol Weight | 316.87 g/mol |
| Molecular Formula | C20H25ClO |
| Exact Mass | 316.159393 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ECYj1uHeDzv |
|---|---|
| Name | Dehydrochloromethyltestosterone-A (-H2O) I |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 316.159393124 u |
| Formula | C20H25ClO |
| InChI | InChI=1S/C20H25ClO/c1-12-4-6-14-13-5-7-16-18(21)17(22)9-11-20(16,3)15(13)8-10-19(12,14)2/h4,9,11,13-15H,5-8,10H2,1-3H3/t13-,14-,15-,19+,20+/m0/s1 |
| InChIKey | KBALZIROGPVUDI-PSYRKBHYSA-N |
| Molecular Weight | 316.872 g/mol |
| SMILES | [C@@]12([C@@]([C@@]3(C(=C(C(C=C3)=O)Cl)CC1)C)(CC[C@]1([C@]2(CC=C1C)[H])C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.830269 |