Debug Info

object
{15}
_id
:
CdnBSVuThGY
spectrumID
:
CdnBSVuThGY
cost
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1
specType
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524288
xnmrNucleus
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0
dbLocation
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RMSS11X:6084:1
hasStructureAssignments
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false
properties
{10}
analyticalTechnique
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Raman
analyticalTechniqueLongName
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Raman Spectrum
isFullSpectrum
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true
spectralOutlier
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false
compound
{10}
lastUpdated
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1735074081058
isDeprecated
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false

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3,6-dihydro-4-phenyl-1(2H)-pyridinepropionic acid, 2,2,2-trichloroethyl ester, hydrochloride
SpectraBase Compound ID 7hOvSkKYuIG
InChI InChI=1S/C16H18Cl3NO2.ClH/c17-16(18,19)12-22-15(21)8-11-20-9-6-14(7-10-20)13-4-2-1-3-5-13;/h1-6H,7-12H2;1H
InChIKey OFSPOPYUNPNFEA-UHFFFAOYSA-N
Mol Weight 399.14 g/mol
Molecular Formula C16H19Cl4NO2
Exact Mass 397.01699 g/mol
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Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID CdnBSVuThGY
Name 3,6-Dihydro-4-phenyl-1(2H)-pyridinepropionic acid, 2,2,2-trichloroethyl ester, hydrochloride
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 397.016989654 u
Formula C16H19Cl4NO2
InChI InChI=1S/C16H18Cl3NO2.ClH/c17-16(18,19)12-22-15(21)8-11-20-9-6-14(7-10-20)13-4-2-1-3-5-13;/h1-6H,7-12H2;1H
InChIKey OFSPOPYUNPNFEA-UHFFFAOYSA-N
Molecular Weight 399.145 g/mol
SMILES Cl.C(Cl)(Cl)(Cl)COC(CCN1CCC(=CC1)C=1C=CC=CC1)=O
Spectrum/Structure Validation Score (Raman) 0.792338
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