| SpectraBase Spectrum ID |
2e5maZfGMRA |
| Name |
6-Bromanyl-3,4-dimethoxy-2-oxidanyl-cyclohepta-2,4,6-trien-1-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
259.968421766 u |
| Formula |
C9H9BrO4 |
| InChI |
InChI=1S/C9H9BrO4/c1-13-7-4-5(10)3-6(11)8(12)9(7)14-2/h3-4H,1-2H3,(H,11,12) |
| InChIKey |
SYAVXEFNIFPGNA-UHFFFAOYSA-N |
| Molecular Weight |
261.071 g/mol |
| SMILES |
C1(=C(C(C=C(C=C1OC)Br)=O)O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.933865 |
