Dataset

Cyclohexane-1,2-dicarboxylic mono carboxyisooctyl ester

This MassBank record with Accession MSBNK-Antwerp_Univ-AN113828 contains the MS2 mass spectrum of Cyclohexane-1,2-dicarboxylic mono carboxyisooctyl ester with the InChIkey HGYNPCSGHWFMTB-KFTPUPIBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H28O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h12-14H,2-11H2,1H3,(H,18,19)(H,20,21)/t12?,13-,14+/m0/s1
SMILES CC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CCCC(=O)O
InChI Key HGYNPCSGHWFMTB-KFTPUPIBSA-N
Molecular Formula C17H28O6
Exact Mass 328.189 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-AN113828
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:33:13.228324
MetadataModified 2025-02-08T18:46:11.939658
MetadataPublished 2021-08-05
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
155898864 PubChem
The data in this table is sourced from UniChem at EBI.