Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C21H21F3O3/c1-14-15(5-4-6-19(14)25)8-9-16-10-11-17(13-18(16)21(22,23)24)27-20-7-2-3-12-26-20/h10-11,13,20H,2-7,12H2,1H3
SMILES	CC1=C(CCCC1=O)C#Cc1ccc(cc1C(F)(F)F)OC1CCCCO1
InChI Key	SJTJWJDCHHQJHE-UHFFFAOYSA-N
Molecular Formula	C21H21F3O3
Exact Mass	378.385 g/mol

Data and Resources

• mass spectrometry (MS)HTML
  Explore

  • More information
  • Go to resource

• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/SJTJWJDCHHQJHE-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/SJTJWJDCHHQJHE-UHFFFAOYSA-N/CHMO0000470
Version
Author	Lutz-F. Tietze
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:53:53.347485
MetadataModified	2024-09-07T22:26:09.389421
MetadataPublished	2022-06-29

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
163410447	PubChem
The data in this table is sourced from UniChem at EBI.