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[4-(4-Nitro-phenyl)-piperazin-1-yl]-acetic acid, methyl ester
SpectraBase Compound ID 5rhEHe54Sk9
InChI InChI=1S/C13H17N3O4/c1-20-13(17)10-14-6-8-15(9-7-14)11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3
InChIKey TXNRJKGMKYMMGT-UHFFFAOYSA-N
Mol Weight 279.3 g/mol
Molecular Formula C13H17N3O4
Exact Mass 279.121906 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CMKlun6E13I
Name [4-(4-Nitro-phenyl)-piperazin-1-yl]-acetic acid, methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 279.121906035 u
Formula C13H17N3O4
InChI InChI=1S/C13H17N3O4/c1-20-13(17)10-14-6-8-15(9-7-14)11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3
InChIKey TXNRJKGMKYMMGT-UHFFFAOYSA-N
SMILES C1N(CCN(C1)CC(=O)OC)C=1C=CC(=CC1)N(=O)=O