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1-(4-Bromobenzyl)-4-(propylsulfonyl)piperazine oxalate

View entire compound with spectra: 2 NMR

1-(4-Bromobenzyl)-4-(propylsulfonyl)piperazine oxalate
SpectraBase Compound ID 9Kin2ssfxSc
InChI InChI=1S/C14H21BrN2O2S.C2H2O4/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-3-5-14(15)6-4-13;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKey KAUKUDUUNFUSOW-UHFFFAOYSA-N
Mol Weight 451.33 g/mol
Molecular Formula C16H23BrN2O6S
Exact Mass 450.046021 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CqEXJHOF6jm
Name 1-(4-Bromobenzyl)-4-(propylsulfonyl)piperazine oxalate
Comments Computed using HOSE algorithm
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Exact Mass 450.046020637 u
Formula C16H23BrN2O6S
InChI InChI=1S/C14H21BrN2O2S.C2H2O4/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-3-5-14(15)6-4-13;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKey KAUKUDUUNFUSOW-UHFFFAOYSA-N
Molecular Weight 451.332 g/mol
SMILES OC(C(O)=O)=O.CCCS(N1CCN(CC1)CC1=CC=C(C=C1)Br)(=O)=O