| SpectraBase Spectrum ID |
KeGTISAhkUy |
| Name |
(E)-1-Iodo-4-(4-acetoxy-3-methoxyphenyl)but-3-en-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
359.985853895 u |
| Formula |
C13H13IO4 |
| InChI |
InChI=1S/C13H13IO4/c1-9(15)18-12-6-4-10(7-13(12)17-2)3-5-11(16)8-14/h3-7H,8H2,1-2H3/b5-3+ |
| InChIKey |
GHHHSLBQCUBXKC-HWKANZROSA-N |
| Molecular Weight |
360.147 g/mol |
| SMILES |
C=1(OC(=O)C)C(=CC(\C=C\C(=O)CI)=CC1)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.966605 |
