| SpectraBase Spectrum ID |
GKCOdLP2Y6q |
| Name |
Diethylstilbestrol, bis(heptafluorobutyrate) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
660.098153338 u |
| Formula |
C26H18F14O4 |
| InChI |
InChI=1S/C26H18F14O4/c1-3-17(13-5-9-15(10-6-13)43-19(41)21(27,28)23(31,32)25(35,36)37)18(4-2)14-7-11-16(12-8-14)44-20(42)22(29,30)24(33,34)26(38,39)40/h5-12H,3-4H2,1-2H3/b18-17+ |
| InChIKey |
QTWWKVHUXJHBLH-ISLYRVAYSA-N |
| Molecular Weight |
660.404 g/mol |
| SMILES |
C1=C(C=CC(=C1)\C(CC)=C\(C1=CC=C(C=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)CC)OC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.832461 |
