| SpectraBase Compound ID | 8ixfgfAL0tS |
|---|---|
| InChI | InChI=1S/C14H21BrN2O2S.C2H2O4/c1-2-10-20(18,19)17-8-6-16(7-9-17)12-13-4-3-5-14(15)11-13;3-1(4)2(5)6/h3-5,11H,2,6-10,12H2,1H3;(H,3,4)(H,5,6) |
| InChIKey | BMPORXPTAUCLSD-UHFFFAOYSA-N |
| Mol Weight | 451.33 g/mol |
| Molecular Formula | C16H23BrN2O6S |
| Exact Mass | 450.046021 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KCan31IsJX |
|---|---|
| Name | 1-(3-Bromobenzyl)-4-(propylsulfonyl)piperazine oxalate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 450.046020637 u |
| Formula | C16H23BrN2O6S |
| InChI | InChI=1S/C14H21BrN2O2S.C2H2O4/c1-2-10-20(18,19)17-8-6-16(7-9-17)12-13-4-3-5-14(15)11-13;3-1(4)2(5)6/h3-5,11H,2,6-10,12H2,1H3;(H,3,4)(H,5,6) |
| InChIKey | BMPORXPTAUCLSD-UHFFFAOYSA-N |
| Molecular Weight | 451.332 g/mol |
| SMILES | OC(C(O)=O)=O.CCCS(N1CCN(CC1)CC=1C=C(Br)C=CC1)(=O)=O |