| SpectraBase Compound ID | 9P1opQZMZjw |
|---|---|
| InChI | InChI=1S/C19H27BrO/c1-15(7-5-9-17(20)12-14-21)10-11-18-16(2)8-6-13-19(18,3)4/h5,7,9-12,21H,6,8,13-14H2,1-4H3/b9-5+,11-10+,15-7+,17-12- |
| InChIKey | XNWJBAMJSQOHOJ-RKAKCNBESA-N |
| Mol Weight | 351.33 g/mol |
| Molecular Formula | C19H27BrO |
| Exact Mass | 350.124528 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3ok7xVfsMfW |
|---|---|
| Name | (13Z)-13-Bromo-13-desmethylretinol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 350.124528488 u |
| Formula | C19H27BrO |
| InChI | InChI=1S/C19H27BrO/c1-15(7-5-9-17(20)12-14-21)10-11-18-16(2)8-6-13-19(18,3)4/h5,7,9-12,21H,6,8,13-14H2,1-4H3/b9-5+,11-10+,15-7+,17-12- |
| InChIKey | XNWJBAMJSQOHOJ-RKAKCNBESA-N |
| Molecular Weight | 351.328 g/mol |
| SMILES | C1(\C=C\C(=C\C=C\C(=C\CO)Br)C)=C(CCCC1(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.971306 |