Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C15H9F3O2/c16-15(17,18)12-8-6-11(7-9-12)14(20)13(19)10-4-2-1-3-5-10/h1-9H
SMILES O=C(C(=O)c1ccccc1)c1ccc(cc1)C(F)(F)F
InChI Key BPFIQBYBWZLIJI-UHFFFAOYSA-N
Exact Mass 278.226 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BPFIQBYBWZLIJI-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/BPFIQBYBWZLIJI-UHFFFAOYSA-N/CHMO0001146
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
title : Jan17-2025

date : 20250118

starting time : 4.32 h

label : AVC-617

id : 338143

Solvent : chloroform-D1 (CDCl3)

temperature : 298.0 K

PULPROG : hsqcedetgpsisp2.3

number of scans : 4 scans

instrument : Avance NEO

Data-Source Molecule ID Data-Source
2834217 surechembl
11821931 pubchem
The data in this table is sourced from UniChem at EBI.