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Ergoline-6-carbonitrile, 8-[(methylthio)methyl]-, (8.beta.)-

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Ergoline-6-carbonitrile, 8-[(methylthio)methyl]-, (8.beta.)-
SpectraBase Compound ID 8a0kmfwgx2w
InChI InChI=1S/C17H19N3S/c1-21-9-11-5-14-13-3-2-4-15-17(13)12(7-19-15)6-16(14)20(8-11)10-18/h2-4,7,11,14,16,19H,5-6,8-9H2,1H3/t11-,14-,16-/m1/s1
InChIKey GZIXEANONFXIBU-DJSGYFEHSA-N
Mol Weight 297.42 g/mol
Molecular Formula C17H19N3S
Exact Mass 297.129969 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 86qW5ZxyM9d
Name Ergoline-6-carbonitrile, 8-[(methylthio)methyl]-, (8.beta.)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 297.129968798 u
Formula C17H19N3S
InChI InChI=1S/C17H19N3S/c1-21-9-11-5-14-13-3-2-4-15-17(13)12(7-19-15)6-16(14)20(8-11)10-18/h2-4,7,11,14,16,19H,5-6,8-9H2,1H3/t11-,14-,16-/m1/s1
InChIKey GZIXEANONFXIBU-DJSGYFEHSA-N
SMILES C=12C3=C(C=CC=C3NC1)[C@@]1([C@](N(C#N)C[C@@](C1)(CSC)[H])(C2)[H])[H]