Debug Info

object
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IZXjRZCqI9U
spectrumID
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IZXjRZCqI9U
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2-Methylthio-6-methyl-8.beta.-methoxycarbonyl-ergoline
SpectraBase Compound ID 9TsuILZppvu
InChI InChI=1S/C18H22N2O2S/c1-20-9-10(18(21)22-2)7-12-11-5-4-6-14-16(11)13(8-15(12)20)17(19-14)23-3/h4-6,10,12,15,19H,7-9H2,1-3H3/t10-,12-,15-/m1/s1
InChIKey FXMMGSFJEXIRGD-IXPVHAAZSA-N
Mol Weight 330.45 g/mol
Molecular Formula C18H22N2O2S
Exact Mass 330.140199 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IZXjRZCqI9U
Name 2-Methylthio-6-methyl-8.beta.-methoxycarbonyl-ergoline
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H22N2O2S
InChI InChI=1S/C18H22N2O2S/c1-20-9-10(18(21)22-2)7-12-11-5-4-6-14-16(11)13(8-15(12)20)17(19-14)23-3/h4-6,10,12,15,19H,7-9H2,1-3H3/t10-,12-,15-/m1/s1
InChIKey FXMMGSFJEXIRGD-IXPVHAAZSA-N
Molecular Weight 330.446 g/mol
SMILES [nH]1c2cccc3c2c(c1SC)C[C@@]1([C@@]3(C[C@](CN1C)(C(=O)OC)[H])[H])[H]
SPLASH splash10-001i-0329000000-2f3e8a708847201ec8dd
Source of Spectrum EMC-32-800-2
Synonyms (6aR,9R,10aR)-methyl 7-methyl-5-(methylthio)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxylate Methyl (6aR,9R,10aR)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
Wiley ID 1734340
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