Debug Info

object
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_id
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KsTfm7XqzG1
spectrumID
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KsTfm7XqzG1
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131072
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WMSL3X:172112:1
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analyticalTechnique
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Mass Spectrum (GC)
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compound
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Ethyl 2-acetylamino-2-cyano-3-(2-chlorophenyl)-5-oxo-5-(phenyl)pentanoate
SpectraBase Compound ID K3gG0w9DMjH
InChI InChI=1S/C22H21ClN2O4/c1-3-29-21(28)22(14-24,25-15(2)26)18(17-11-7-8-12-19(17)23)13-20(27)16-9-5-4-6-10-16/h4-12,18H,3,13H2,1-2H3,(H,25,26)
InChIKey XTLSKXSLSRQDIZ-UHFFFAOYSA-N
Mol Weight 412.87 g/mol
Molecular Formula C22H21ClN2O4
Exact Mass 412.118985 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KsTfm7XqzG1
Name Ethyl 2-acetylamino-2-cyano-3-(2-chlorophenyl)-5-oxo-5-(phenyl)pentanoate
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H21ClN2O4
InChI InChI=1S/C22H21ClN2O4/c1-3-29-21(28)22(14-24,25-15(2)26)18(17-11-7-8-12-19(17)23)13-20(27)16-9-5-4-6-10-16/h4-12,18H,3,13H2,1-2H3,(H,25,26)
InChIKey XTLSKXSLSRQDIZ-UHFFFAOYSA-N
Molecular Weight 412.873 g/mol
SMILES N(C(C(=O)OCC)(C(CC(c1ccccc1)=O)c1c(cccc1)Cl)C#N)C(=O)C
SPLASH splash10-0a4i-0900000000-4b5cc7f25e20654d2199
Source of Spectrum CV-2004-1025-6
Synonyms Ethyl 2-(acetylamino)-3-(2-chlorophenyl)-2-cyano-5-oxo-5-phenylpentanoate
Wiley ID 1611264
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