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ERGOTHIONEINE

View entire compound with spectra: 1 MS (GC)

ERGOTHIONEINE
SpectraBase Compound ID LQ7yPplFcZ8
InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)
InChIKey SSISHJJTAXXQAX-UHFFFAOYSA-N
Mol Weight 229.3 g/mol
Molecular Formula C9H15N3O2S
Exact Mass 229.088498 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Kq20xT8bBr2
Name ERGOTHIONEINE
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C9H15N3O2S
InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)
InChIKey SSISHJJTAXXQAX-UHFFFAOYSA-N
Instrument Name DI
Molecular Weight 229.298 g/mol
SMILES [nH]1c(cnc1S)CC(C([O-])=O)[N+](C)(C)C
SPLASH splash10-0zi3-7900000000-3faf5efbc179f713ee08
Source of Spectrum Chemical Concepts, A Wiley Division, Weinheim, Germany