Dataset

1,4-Cyclohexanedicarboxylic acid

This MassBank record with Accession MSBNK-Eawag-EQ01108104 contains the MS2 mass spectrum of 1,4-Cyclohexanedicarboxylic acid with the InChIkey PXGZQGDTEZPERC-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
SMILES OC(=O)C1CCC(CC1)C(O)=O
InChI Key PXGZQGDTEZPERC-UHFFFAOYSA-N
Molecular Formula C8H12O4
Exact Mass 172.074 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01108104
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:55:28.219956
MetadataModified 2025-02-09T09:55:28.382024
MetadataPublished 2024-06-14
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
145052 ChEBI
1076-97-7 ACToR
518687 eMolecules
SCHEMBL36093 SureChEMBL
15195034 PubChem: Thomson Pharma
15177-67-0 ACToR
20201390 NMRShiftDB
ZINC000003848696 ZINC
DTXSID2038788 EPA CompTox Dashboard
MCULE-5359978773 Mcule
CHEMBL3187151 ChEMBL
J70.184J Nikkaji
CB9128589 ChemicalBook
14106 PubChem
The data in this table is sourced from UniChem at EBI.