| SpectraBase Compound ID | BQfGQm0RrgE |
|---|---|
| InChI | InChI=1S/C14H13BrN2OS/c15-12-8-11(9-16-10-12)14(18)17-6-7-19-13-4-2-1-3-5-13/h1-5,8-10H,6-7H2,(H,17,18) |
| InChIKey | GCEQPUDOLRLYRU-UHFFFAOYSA-N |
| Mol Weight | 337.24 g/mol |
| Molecular Formula | C14H13BrN2OS |
| Exact Mass | 335.993197 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AIE3gizvtnv |
|---|---|
| Name | Nicotinamide, 5-bromo-N-(2-phenylsulfanylethyl)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 335.993197220 u |
| Formula | C14H13BrN2OS |
| InChI | InChI=1S/C14H13BrN2OS/c15-12-8-11(9-16-10-12)14(18)17-6-7-19-13-4-2-1-3-5-13/h1-5,8-10H,6-7H2,(H,17,18) |
| InChIKey | GCEQPUDOLRLYRU-UHFFFAOYSA-N |
| Molecular Weight | 337.235 g/mol |
| SMILES | C1(C(=O)NCCSC2=CC=CC=C2)=CC(Br)=CN=C1 |