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4-[Alpa,.alpha.,.alpha.-trifluoro-m-tolyl]-1-piperazinethiocarboxylic acid

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4-[Alpa,.alpha.,.alpha.-trifluoro-m-tolyl]-1-piperazinethiocarboxylic acid
SpectraBase Compound ID 7C97rY1dzH2
InChI InChI=1S/C19H20F3N5S/c1-14(17-7-2-3-8-23-17)24-25-18(28)27-11-9-26(10-12-27)16-6-4-5-15(13-16)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,25,28)/b24-14+
InChIKey QPALIXMDFRUKGI-ZVHZXABRSA-N
Mol Weight 407.46 g/mol
Molecular Formula C19H20F3N5S
Exact Mass 407.139151 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6JWc9a4CtZE
Name 4-[Alpa,.alpha.,.alpha.-trifluoro-m-tolyl]-1-piperazinethiocarboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 407.139151327 u
Formula C19H20F3N5S
InChI InChI=1S/C19H20F3N5S/c1-14(17-7-2-3-8-23-17)24-25-18(28)27-11-9-26(10-12-27)16-6-4-5-15(13-16)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,25,28)/b24-14+
InChIKey QPALIXMDFRUKGI-ZVHZXABRSA-N
Molecular Weight 407.459 g/mol
SMILES C1=C(C=CC=C1C(F)(F)F)N1CCN(CC1)C(N\N=C\(C1=NC=CC=C1)C)=S