| SpectraBase Spectrum ID |
HTwcxfSDbG |
| Name |
Diethylstilbestrol, bis(trifluoroacetate) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
460.110928034 u |
| Formula |
C22H18F6O4 |
| InChI |
InChI=1S/C22H18F6O4/c1-3-17(13-5-9-15(10-6-13)31-19(29)21(23,24)25)18(4-2)14-7-11-16(12-8-14)32-20(30)22(26,27)28/h5-12H,3-4H2,1-2H3/b18-17+ |
| InChIKey |
RVHJKZDNNFOJLK-ISLYRVAYSA-N |
| Molecular Weight |
460.372 g/mol |
| SMILES |
C1=C(C=CC(=C1)\C(CC)=C\(C1=CC=C(C=C1)OC(C(F)(F)F)=O)CC)OC(C(F)(F)F)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.808814 |
