Debug Info

object
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_id
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3SnPphY4nrP
spectrumID
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3SnPphY4nrP
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specType
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262144
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CNHS2X:59105:1
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analyticalTechnique
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13C NMR
analyticalTechniqueLongName
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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compound
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1735074081058
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2,4-Hexadienedioic acid, monobutyl ester, (E,E)-
SpectraBase Compound ID GTPW6ohzp70
InChI InChI=1S/C10H14O4/c1-2-3-8-14-10(13)7-5-4-6-9(11)12/h4-7H,2-3,8H2,1H3,(H,11,12)/b6-4+,7-5-
InChIKey LPARONCWTGERSI-GUBXDBFYSA-N
Mol Weight 198.22 g/mol
Molecular Formula C10H14O4
Exact Mass 198.089209 g/mol
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3SnPphY4nrP
Name 2,4-Hexadienedioic acid, monobutyl ester, (E,E)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 198.089208927 u
Formula C10H14O4
InChI InChI=1S/C10H14O4/c1-2-3-8-14-10(13)7-5-4-6-9(11)12/h4-7H,2-3,8H2,1H3,(H,11,12)/b6-4+,7-5-
InChIKey LPARONCWTGERSI-GUBXDBFYSA-N
Molecular Weight 198.218 g/mol
SMILES C(\C=C\C=C/C(=O)OCCCC)(=O)O
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