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METHYL-4-ACETAMIDO-5-PHENYLSULFINYLCYCLOHEXA-1,4-DIENECARBOXYLATE

View entire compound with spectra: 1 NMR, and 1 MS (GC)

METHYL-4-ACETAMIDO-5-PHENYLSULFINYLCYCLOHEXA-1,4-DIENECARBOXYLATE
SpectraBase Compound ID O0oneYjBiq
InChI InChI=1S/C16H17NO4S/c1-11(18)17-14-9-8-12(16(19)21-2)10-15(14)22(20)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKey XHLJEGCXIATJNA-UHFFFAOYSA-N
Mol Weight 319.38 g/mol
Molecular Formula C16H17NO4S
Exact Mass 319.087829 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3jpRvRfJlvc
Name 4-Acetamido-5-(benzenesulfinyl)-1-cyclohexa-1,4-dienecarboxylic acid methyl ester
Alternate Name(s) 4-Acetamido-5-(benzenesulfinyl)cyclohexa-1,4-diene-1-carboxylic acid methyl ester Methyl 4-acetamido-5-(benzenesulfinyl)cyclohexa-1,4-diene-1-carboxylate Methyl 4-acetamido-5-(phenylsulfinyl)cyclohexa-1,4-diene-1-carboxylate
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Formula C16H17NO4S
InChI InChI=1S/C16H17NO4S/c1-11(18)17-14-9-8-12(16(19)21-2)10-15(14)22(20)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKey XHLJEGCXIATJNA-UHFFFAOYSA-N
Molecular Weight 319.375 g/mol
SMILES N(C1=C(S(=O)c2ccccc2)CC(C(=O)OC)=CC1)C(=O)C
SPLASH splash10-0uml-0910000000-ffddb8add54de2b8285c
Source of Spectrum KC-0-1694-6
Wiley ID 822696