SpectraBase Compound ID | 9tOiS8tRmNo |
---|---|
InChI | InChI=1S/C11H12O2S/c1-4-8-14(12,13)11-9(2)6-5-7-10(11)3/h1,5-7H,8H2,2-3H3 |
InChIKey | XTOJPRQSCATBFQ-UHFFFAOYSA-N |
Mol Weight | 208.27 g/mol |
Molecular Formula | C11H12O2S |
Exact Mass | 208.055801 g/mol |
SpectraBase Spectrum ID | CrVU2ugxiFs |
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Name | 2-Propynyl 2,6-xylyl sulfone |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 208.055800798 u |
Formula | C11H12O2S |
InChI | InChI=1S/C11H12O2S/c1-4-8-14(12,13)11-9(2)6-5-7-10(11)3/h1,5-7H,8H2,2-3H3 |
InChIKey | XTOJPRQSCATBFQ-UHFFFAOYSA-N |
Molecular Weight | 208.275 g/mol |
SMILES | C=1(C)C=CC=C(C1S(=O)(=O)CC#C)C |
Spectrum/Structure Validation Score (Raman) | 0.924513 |