Dataset

Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester

This MassBank record with Accession MSBNK-Antwerp_Univ-AN113925 contains the MS2 mass spectrum of Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester with the InChIkey WPTRTTWYMWWUTQ-PFSRBDOWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1
SMILES CC(O)CCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI Key WPTRTTWYMWWUTQ-PFSRBDOWSA-N
Molecular Formula C17H30O5
Exact Mass 314.209 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-AN113925
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:37:11.821439
MetadataModified 2025-02-08T18:51:01.745278
MetadataPublished 2021-08-05
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
155898868 PubChem
The data in this table is sourced from UniChem at EBI.