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4-Caranol, 3,5-dinitrobenzoate
SpectraBase Compound ID GlLvmzWaXG6
InChI InChI=1S/C17H20N2O6/c1-9-4-13-14(17(13,2)3)8-15(9)25-16(20)10-5-11(18(21)22)7-12(6-10)19(23)24/h5-7,9,13-15H,4,8H2,1-3H3/t9-,13+,14-,15-/m1/s1 InChI=1S/C17H20N2O6/c1-9-4-13-14(17(13,2)3)8-15(9)25-16(20)10-5-11(18(21)22)7-12(6-10)19(23)24/h5-7,9,13-15H,4,8H2,1-3H3/t9-,13+,14-,15-/m0/s1
InChIKey MVXVPBWNLRDWSF-KYQLBWAOSA-N
Mol Weight 348.36 g/mol
Molecular Formula C17H20N2O6
Exact Mass 348.132136 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID ASFH15FQWZj
Name 4-Caranol, 3,5-dinitrobenzoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.132136366 u
Formula C17H20N2O6
InChI InChI=1S/C17H20N2O6/c1-9-4-13-14(17(13,2)3)8-15(9)25-16(20)10-5-11(18(21)22)7-12(6-10)19(23)24/h5-7,9,13-15H,4,8H2,1-3H3/t9-,13+,14-,15-/m1/s1
InChIKey MVXVPBWNLRDWSF-KYQLBWAOSA-N
Molecular Weight 348.355 g/mol
SMILES N(=O)(=O)C1=CC(=CC(=C1)C(O[C@]1([C@@](C[C@]2([C@@](C1)(C2(C)C)[H])[H])(C)[H])[H])=O)N(=O)=O
Spectrum/Structure Validation Score (Raman) 0.792672