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Acetaminophen-3-mercapturate

View entire compound with spectra: 1 MS (GC)

Acetaminophen-3-mercapturate
SpectraBase Compound ID 7AFPuWHTbek
InChI InChI=1S/C13H16N2O5S/c1-7(16)14-10-4-3-9(18)5-12(10)21-6-11(13(19)20)15-8(2)17/h3-5,11,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)
InChIKey DWMCIRCEXKLKHA-UHFFFAOYSA-N
Mol Weight 312.34 g/mol
Molecular Formula C13H16N2O5S
Exact Mass 312.077993 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9oZeH82vkHf
Name Acetaminophen-3-mercapturate
Alternate Name(s) N-acetyl[2-(acetylamino)-5-hydroxyphenyl]cysteine
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H16N2O5S
InChI InChI=1S/C13H16N2O5S/c1-7(16)14-10-4-3-9(18)5-12(10)21-6-11(13(19)20)15-8(2)17/h3-5,11,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)
InChIKey DWMCIRCEXKLKHA-UHFFFAOYSA-N
Molecular Weight 312.340 g/mol
SMILES OC(C(CSc1cc(ccc1NC(=O)C)O)NC(=O)C)=O
SPLASH splash10-0006-7900000000-c56124d50cd6a52bd61e
Source of Spectrum KO-8-148-1
Wiley ID 1312903