Dataset

Mono-isononyl-cyclohexane-1,2-dicarboxylate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN113726 contains the MS2 mass spectrum of Mono-isononyl-cyclohexane-1,2-dicarboxylate with the InChIkey IGGVQTVKZINOGK-NOYMGPGASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H30O4/c1-3-4-8-13(2)9-7-12-21-17(20)15-11-6-5-10-14(15)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)/t13?,14-,15+/m0/s1
SMILES CCCCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI Key IGGVQTVKZINOGK-NOYMGPGASA-N
Molecular Formula C17H30O4
Exact Mass 298.214 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN113726
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Maintainer
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MetadataPublished 2021-08-05
Related Molecule
  • (1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    155898865 pubchem
    The data in this table is sourced from UniChem at EBI.