| SpectraBase Spectrum ID |
1FRYi7kNNKN |
| Name |
Benzamide, N-(1,3,3A,4,7,7A-hexahydro-1,3-dioxo-4-isobenzofuranyl)-2-iodo-N-(phenylmethyl)-, (3A.alpha.,4.beta.,7A.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
487.028053060 u |
| Formula |
C22H18INO4 |
| InChI |
InChI=1S/C22H18INO4/c23-17-11-5-4-9-15(17)20(25)24(13-14-7-2-1-3-8-14)18-12-6-10-16-19(18)22(27)28-21(16)26/h1-9,11-12,16,18-19H,10,13H2/t16-,18+,19-/m0/s1 |
| InChIKey |
LGAGUFBSLXOMMZ-UHOSZYNNSA-N |
| Molecular Weight |
487.293 g/mol |
| SMILES |
[C@]12(C(OC([C@]2(CC=C[C@]1(N(C(C=1C(I)=CC=CC1)=O)CC=1C=CC=CC1)[H])[H])=O)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.922757 |
