Debug Info

object
{15}
_id
:
2TsWZoDTEad
spectrumID
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2TsWZoDTEad
cost
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1
specType
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512
xnmrNucleus
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dbLocation
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VPSS1X:118775:1
hasStructureAssignments
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properties
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analyticalTechnique
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Vapor Phase IR
analyticalTechniqueLongName
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Vapor Phase (Gas) Infrared Spectrum
isFullSpectrum
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spectralOutlier
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compound
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Methyl 2-malonamoylphenylacetate
SpectraBase Compound ID 2z7K2tzzHxp
InChI InChI=1S/C12H13NO4/c1-17-12(16)6-8-4-2-3-5-9(8)10(14)7-11(13)15/h2-5H,6-7H2,1H3,(H2,13,15)
InChIKey NUYXYZGLBKOIOG-UHFFFAOYSA-N
Mol Weight 235.24 g/mol
Molecular Formula C12H13NO4
Exact Mass 235.084458 g/mol
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Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2TsWZoDTEad
Name Methyl 2-malonamoylphenylacetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 235.084457899 u
Formula C12H13NO4
InChI InChI=1S/C12H13NO4/c1-17-12(16)6-8-4-2-3-5-9(8)10(14)7-11(13)15/h2-5H,6-7H2,1H3,(H2,13,15)
InChIKey NUYXYZGLBKOIOG-UHFFFAOYSA-N
Molecular Weight 235.239 g/mol
SMILES C(CC(=O)N)(C=1C(CC(=O)OC)=CC=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.851451
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