| SpectraBase Compound ID | Him8LQKfo4b |
|---|---|
| InChI | InChI=1S/C16H23NO3S/c1-5-17(15-9-7-6-8-12(15)2)16(19)10-14(21-4)11-20-13(3)18/h6-9,14H,5,10-11H2,1-4H3 |
| InChIKey | RPEVOTSXNYXNAE-UHFFFAOYSA-N |
| Mol Weight | 309.42 g/mol |
| Molecular Formula | C16H23NO3S |
| Exact Mass | 309.139865 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L3jKszxADHi |
|---|---|
| Name | Crotamiton-m (ho-methylthio-) ac P963 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 309.139864776 u |
| Formula | C16H23NO3S |
| InChI | InChI=1S/C16H23NO3S/c1-5-17(15-9-7-6-8-12(15)2)16(19)10-14(21-4)11-20-13(3)18/h6-9,14H,5,10-11H2,1-4H3 |
| InChIKey | RPEVOTSXNYXNAE-UHFFFAOYSA-N |
| Molecular Weight | 309.424 g/mol |
| SMILES | C(N(C1=C(C)C=CC=C1)CC)(CC(SC)COC(=O)C)=O |