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Barthrin

View entire compound with spectra: 1 FTIR, and 1 Raman

Barthrin
SpectraBase Compound ID JZMm5zkooFF
InChI InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3
InChIKey KPMWGGRSOPMANK-UHFFFAOYSA-N
Mol Weight 336.82 g/mol
Molecular Formula C18H21ClO4
Exact Mass 336.112837 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID DdKGDf6iB7r
Name Barthrin
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 336.112836852 u
Formula C18H21ClO4
InChI InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3
InChIKey KPMWGGRSOPMANK-UHFFFAOYSA-N
Molecular Weight 336.815 g/mol
SMILES C=1C(=C(C=C2OCOC12)Cl)COC(C1C(C1C=C(C)C)(C)C)=O
Spectrum/Structure Validation Score (Raman) 0.953253