| SpectraBase Spectrum ID |
HOLKjfv4LwY |
| Name |
2,4-Dibromoetiochola-3,17-dione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.029956075 u |
| Formula |
C19H26Br2O2 |
| InChI |
InChI=1S/C19H26Br2O2/c1-18-8-7-12-10(11(18)5-6-15(18)22)3-4-13-16(21)17(23)14(20)9-19(12,13)2/h10-14,16H,3-9H2,1-2H3 |
| InChIKey |
VPJQKYVRISQHDC-UHFFFAOYSA-N |
| Molecular Weight |
446.223 g/mol |
| SMILES |
C1(C(CC2(C(C1Br)CCC1C2CCC2(C1CCC2=O)C)C)Br)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844972 |
