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N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanaminium oxalate

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N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanaminium oxalate
SpectraBase Compound ID 3XwSqjSQBD4
InChI InChI=1S/C16H16FNO2.C2H2O4/c17-14-4-1-12(2-5-14)7-8-18-10-13-3-6-15-16(9-13)20-11-19-15;3-1(4)2(5)6/h1-6,9,18H,7-8,10-11H2;(H,3,4)(H,5,6)/p-1
InChIKey UKPAWFUBMWSAES-UHFFFAOYSA-M
Mol Weight 362.33 g/mol
Molecular Formula C18H17FNO6
Exact Mass 362.10399 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F93jJhIL660
Name N-(Benzo[D][1,3]dioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanaminium oxalate
Comments Computed using HOSE algorithm
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Exact Mass 362.103990428 u
Formula C18H17FNO6
InChI InChI=1S/C16H16FNO2.C2H2O4/c17-14-4-1-12(2-5-14)7-8-18-10-13-3-6-15-16(9-13)20-11-19-15;3-1(4)2(5)6/h1-6,9,18H,7-8,10-11H2;(H,3,4)(H,5,6)/p-1
InChIKey UKPAWFUBMWSAES-UHFFFAOYSA-M
Molecular Weight 362.333 g/mol
SMILES C([O-])(=O)C([O-])=O.C12=C(OCO2)C=CC(=C1)C[NH2+]CCC1=CC=C(F)C=C1