| SpectraBase Spectrum ID |
AP4TpCNPBrg |
| Name |
Diethyl 3-(2-benzoyl-2,2-difouoroethyl)-4-(iodomethyl)cyclopentane-1,1-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
522.071475226 u |
| Formula |
C21H25F2IO5 |
| InChI |
InChI=1S/C21H25F2IO5/c1-3-28-18(26)20(19(27)29-4-2)10-15(16(11-20)13-24)12-21(22,23)17(25)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3 |
| InChIKey |
HULLEXODLLAZNH-UHFFFAOYSA-N |
| Molecular Weight |
522.327 g/mol |
| SMILES |
C1(CC(CC(C(=O)C2=CC=CC=C2)(F)F)C(C1)CI)(C(=O)OCC)C(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.969174 |
