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Scopoletin, o-trifluoroacetyl-
SpectraBase Compound ID 6OIoTu4xp4p
InChI InChI=1S/C12H7F3O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3
InChIKey XHIACJDQFMGLNV-UHFFFAOYSA-N
Mol Weight 288.18 g/mol
Molecular Formula C12H7F3O5
Exact Mass 288.024558 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Du3TYrsS8tR
Name Scopoletin, o-trifluoroacetyl-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 288.024557809 u
Formula C12H7F3O5
InChI InChI=1S/C12H7F3O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3
InChIKey XHIACJDQFMGLNV-UHFFFAOYSA-N
Molecular Weight 288.178 g/mol
SMILES C12=CC(OC)=C(C=C2OC(C=C1)=O)OC(C(F)(F)F)=O