SpectraBase Compound ID | GlLvmzWaXG6 |
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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 |
SpectraBase Spectrum ID | ASFH15FQWZj |
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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 |