| SpectraBase Spectrum ID |
27jaYtY5Plk |
| Name |
(3ar,5ar,8as,8br)-4-Bromo-6,6-dichloro-2,2-dimethyl-3A,5A,6,8,8A,8B-hexahydro-1,3-dioxa-as-indacen-7-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
353.942512676 u |
| Formula |
C12H13BrCl2O3 |
| InChI |
InChI=1S/C12H13BrCl2O3/c1-11(2)17-9-5-3-8(16)12(14,15)6(5)4-7(13)10(9)18-11/h4-6,9-10H,3H2,1-2H3/t5-,6-,9+,10-/m0/s1 |
| InChIKey |
SCASKOSQFAQIBP-DERVNVNRSA-N |
| Molecular Weight |
356.043 g/mol |
| SMILES |
[C@@]12(C(C(=O)C[C@@]2([C@@]2([C@@](OC(O2)(C)C)(C(=C1)Br)[H])[H])[H])(Cl)Cl)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.971669 |
