Debug Info

object
{15}
_id
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KsO58r3iX4Z
spectrumID
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KsO58r3iX4Z
cost
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specType
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dbLocation
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VPSS1X:153250:1
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
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4,4-Dimethyl-2-(4-methylbenzoyl)-5-phenyl-pyrazol-3-one
SpectraBase Compound ID CMnQdDQadHc
InChI InChI=1S/C19H18N2O2/c1-13-9-11-15(12-10-13)17(22)21-18(23)19(2,3)16(20-21)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKey GYLMNCKSSWLLTP-UHFFFAOYSA-N
Mol Weight 306.37 g/mol
Molecular Formula C19H18N2O2
Exact Mass 306.136828 g/mol
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Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KsO58r3iX4Z
Name 4,4-Dimethyl-2-(4-methylbenzoyl)-5-phenyl-pyrazol-3-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 306.136827826 u
Formula C19H18N2O2
InChI InChI=1S/C19H18N2O2/c1-13-9-11-15(12-10-13)17(22)21-18(23)19(2,3)16(20-21)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKey GYLMNCKSSWLLTP-UHFFFAOYSA-N
Molecular Weight 306.365 g/mol
SMILES C1(=NN(C(C1(C)C)=O)C(C=1C=CC(=CC1)C)=O)C=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.955382
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