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2-[N-Formyl-N-(2-iodo-4-carboxymethoxyphenyl)amido]-1-tosylpent-2-ene
SpectraBase Compound ID 3lJfPFRBBGE
InChI InChI=1S/C21H22INO5S/c1-4-5-17(13-29(26,27)18-9-6-15(2)7-10-18)23(14-24)20-11-8-16(12-19(20)22)21(25)28-3/h5-12,14H,4,13H2,1-3H3/b17-5+
InChIKey FTDDSECRLDKLBE-YAXRCOADSA-N
Mol Weight 527.37 g/mol
Molecular Formula C21H22INO5S
Exact Mass 527.026339 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1gKww7N4L33
Name 2-[N-Formyl-N-(2-iodo-4-carboxymethoxyphenyl)amido]-1-tosylpent-2-ene
Alternate Name(s) 4-[formyl-[(E)-1-(4-methylphenyl)sulfonylpent-2-en-2-yl]amino]-3-iodobenzoic acid methyl ester Methyl 4-[formyl-[(E)-1-(4-methylphenyl)sulfonylpent-2-en-2-yl]amino]-3-iodobenzoate Methyl 4-[formyl-[(E)-1-(p-tolylsulfonylmethyl)but-1-enyl]amino]-3-iodo-benzoate Methyl 3-iodanyl-4-[methanoyl-[(E)-1-(4-methylphenyl)sulfonylpent-2-en-2-yl]amino]benzoate
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Formula C21H22INO5S
InChI InChI=1S/C21H22INO5S/c1-4-5-17(13-29(26,27)18-9-6-15(2)7-10-18)23(14-24)20-11-8-16(12-19(20)22)21(25)28-3/h5-12,14H,4,13H2,1-3H3/b17-5+
InChIKey FTDDSECRLDKLBE-YAXRCOADSA-N
Molecular Weight 527.373 g/mol
SMILES C(S(c1ccc(cc1)C)(=O)=O)\C(N(c1c(cc(C(=O)OC)cc1)I)C=O)=C/CC
SPLASH splash10-0k9l-9678000000-95a22f756d7991182e96
Source of Spectrum F-68-2229-21
Wiley ID 1572005