cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/idnfkcqwdfvahn-uhfffaoysa-n.1
title: dimethyl(quinoxalin-2-ylimino)-l6-sulfanone
title: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CS(=Nc1cnc2c(n1)cccc2)(=O)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-27836

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 87.7 - 106.9 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/idnfkcqwdfvahn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jzqblunrszushy-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-chloro-N-phenylquinoxalin-2-amine)
title: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jzqblunrszushy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-chloro-N-phenylquinoxalin-2-amine)
title: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jzqblunrszushy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-chloro-N-phenylquinoxalin-2-amine)
title: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jzqblunrszushy-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (3-chloro-N-phenylquinoxalin-2-amine)
title: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jzqblunrszushy-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-chloro-N-phenylquinoxalin-2-amine)
title: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/jzqblunrszushy-uhfffaoysa-n.1
title: 3-chloro-N-phenylquinoxalin-2-amine
title: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18), and canonical SMILES descriptor[cheminf_000007]: Clc1nc2ccccc2nc1Nc1ccccc1, and by the IUPAC name[cheminf_000107]: 3-chloro-N-phenylquinoxalin-2-amine.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-21898

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/jzqblunrszushy-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (3-chloro-N-phenylquinoxalin-2-amine)
title: InChI=1S/C14H10ClN3/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13/h1-9H,(H,16,18)

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/yowaezwwqfsejd-uhfffaoysa-n.4
title: quinoxalin-2-amine
title: InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11), and canonical SMILES descriptor[cheminf_000007]: Nc1cnc2c(n1)cccc2, and by the IUPAC name[cheminf_000107]: quinoxalin-2-amine.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34294

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.5281/zenodo.12755770
title: Thermal Hall effect of magnons from many-body skew scattering

description: Code and data for the generation of the figures appearing at the paper "Thermal Hall effect of magnons from many-body skew scattering",
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n.1
title: 2-((4-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-5(4H)-yl)methyl)benzonitrile
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccccc1CN1c2ccccc2-n2c(C1C(F)(F)F)nnn2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-42449

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/abhqblxpmrvonb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H11F3N6/c18-17(19,20)15-16-22-23-24-26(16)14-8-4-3-7-13(14)25(15)10-12-6-2-1-5-11(12)9-21/h1-8,15H,10H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n.1
title: 5-(4-nitrobenzyl)-4-(trifluoromethyl)-4,5-dihydrotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2, and canonical SMILES descriptor[cheminf_000007]: [O-][N+](=O)c1ccc(cc1)CN1c2ccccc2-n2c(C1C(F)(F)F)nnn2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-42467

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vqnnviyhamjyis-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C16H11F3N6O2/c17-16(18,19)14-15-20-21-22-24(15)13-4-2-1-3-12(13)23(14)9-10-5-7-11(8-6-10)25(26)27/h1-8,14H,9H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n.1
title: (4-(trifluoromethyl)phenyl)(4-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-5(4H)-yl)methanone
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H, and canonical SMILES descriptor[cheminf_000007]: O=C(N1c2ccccc2-n2c(C1C(F)(F)F)nnn2)c1ccc(cc1)C(F)(F)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-42458

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 170.2 - 171.7 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/zfckstvdkreddb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H9F6N5O/c18-16(19,20)10-7-5-9(6-8-10)15(29)27-11-3-1-2-4-12(11)28-14(24-25-26-28)13(27)17(21,22)23/h1-8,13H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/msarkgvvmseuqd-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-methyl-4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H9N5/c1-6-9-11-12-13-14(9)8-5-3-2-4-7(8)10-6/h2-6,10H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)