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Dienestrol, bis(trifluoroacetate)

View entire compound with spectra: 1 FTIR

Dienestrol, bis(trifluoroacetate)
SpectraBase Compound ID 3HoV2pAfbeG
InChI InChI=1S/C22H16F6O4/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/h3-12H,1-2H3/b17-3+,18-4+
InChIKey WTBKFQBSSLHVKY-SCGPFSFSSA-N
Mol Weight 458.36 g/mol
Molecular Formula C22H16F6O4
Exact Mass 458.095278 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Di55MJaiyeN
Name Dienestrol, bis(trifluoroacetate)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 458.095277969 u
Formula C22H16F6O4
InChI InChI=1S/C22H16F6O4/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/h3-12H,1-2H3/b17-3+,18-4+
InChIKey WTBKFQBSSLHVKY-SCGPFSFSSA-N
Molecular Weight 458.356 g/mol
SMILES C1(=CC=C(C=C1)OC(C(F)(F)F)=O)\C(\C(C1=CC=C(OC(C(F)(F)F)=O)C=C1)=C\C)=C/C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.894288