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1-(Benzo[D][1,3]dioxol-5-ylmethyl)-4-(ethylsulfonyl)piperazine oxalate

View entire compound with spectra: 2 NMR

1-(Benzo[D][1,3]dioxol-5-ylmethyl)-4-(ethylsulfonyl)piperazine oxalate
SpectraBase Compound ID 1AaRGUNzGZ6
InChI InChI=1S/C14H20N2O4S.C2H2O4/c1-2-21(17,18)16-7-5-15(6-8-16)10-12-3-4-13-14(9-12)20-11-19-13;3-1(4)2(5)6/h3-4,9H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKey SJGMXTXQXOURDZ-UHFFFAOYSA-N
Mol Weight 402.42 g/mol
Molecular Formula C16H22N2O8S
Exact Mass 402.109687 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KXhugHP2AbD
Name 1-(Benzo[D][1,3]dioxol-5-ylmethyl)-4-(ethylsulfonyl)piperazine oxalate
Comments Computed using HOSE algorithm
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Exact Mass 402.109686842 u
Formula C16H22N2O8S
InChI InChI=1S/C14H20N2O4S.C2H2O4/c1-2-21(17,18)16-7-5-15(6-8-16)10-12-3-4-13-14(9-12)20-11-19-13;3-1(4)2(5)6/h3-4,9H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKey SJGMXTXQXOURDZ-UHFFFAOYSA-N
Molecular Weight 402.418 g/mol
SMILES OC(C(O)=O)=O.CCS(N1CCN(CC1)CC1=CC=2OCOC2C=C1)(=O)=O