cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/sijyexczgunndm-xyokqwhbsa-n/chmo0002541.1
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C11H14N2O3/c1-13(2)11(14)16-12-8-9-4-6-10(15-3)7-5-9/h4-8H,1-3H3/b12-8+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/srndyvbeuzsfez-rmknxtfcsa-n
title: (1E)-4-methylbenzaldehyde oxime
title: InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3/b9-6+

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/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3/b9-6+, and canonical SMILES descriptor[cheminf_000007]: O/N=C/c1ccc(cc1)C, and by the IUPAC name[cheminf_000107]: (NE)-N-[(4-methylphenyl)methylidene]hydroxylamine.
 
 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-57780

 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:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 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/srndyvbeuzsfez-rmknxtfcsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((NE)-N-[(4-methylphenyl)methylidene]hydroxylamine)
title: InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3/b9-6+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/srndyvbeuzsfez-rmknxtfcsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((NE)-N-[(4-methylphenyl)methylidene]hydroxylamine)
title: InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3/b9-6+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/srndyvbeuzsfez-rmknxtfcsa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ((NE)-N-[(4-methylphenyl)methylidene]hydroxylamine)
title: InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3/b9-6+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/gkhohobtpphisc-oukqbfozsa-n.1
title: (1E)-dodecanal oxime
title: InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h12,14H,2-11H2,1H3/b13-12+

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/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h12,14H,2-11H2,1H3/b13-12+, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCCCC/C=N/O, and by the IUPAC name[cheminf_000107]: (NE)-N-dodecylidenehydroxylamine.
 
 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-56955

 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:0002763 | positive mode atmospheric pressure chemical ionization mass spectrometry
 
 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/gkhohobtpphisc-oukqbfozsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((NE)-N-dodecylidenehydroxylamine)
title: InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h12,14H,2-11H2,1H3/b13-12+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gkhohobtpphisc-oukqbfozsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((NE)-N-dodecylidenehydroxylamine)
title: InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h12,14H,2-11H2,1H3/b13-12+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gkhohobtpphisc-oukqbfozsa-n/chmo0002763
title: positive mode atmospheric pressure chemical ionization mass spectrometry ((NE)-N-dodecylidenehydroxylamine)
title: InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h12,14H,2-11H2,1H3/b13-12+

description: dataset for positive mode atmospheric pressure chemical ionization mass spectrometry
DOI: 10.14272/ujykadytqmvuag-jxmrogbwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((NE)-N-[[4-(dimethylamino)phenyl]methylidene]hydroxylamine)
title: InChI=1S/C9H12N2O/c1-11(2)9-5-3-8(4-6-9)7-10-12/h3-7,12H,1-2H3/b10-7+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ujykadytqmvuag-jxmrogbwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((NE)-N-[[4-(dimethylamino)phenyl]methylidene]hydroxylamine)
title: InChI=1S/C9H12N2O/c1-11(2)9-5-3-8(4-6-9)7-10-12/h3-7,12H,1-2H3/b10-7+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ujykadytqmvuag-jxmrogbwsa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ((NE)-N-[[4-(dimethylamino)phenyl]methylidene]hydroxylamine)
title: InChI=1S/C9H12N2O/c1-11(2)9-5-3-8(4-6-9)7-10-12/h3-7,12H,1-2H3/b10-7+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/ujykadytqmvuag-jxmrogbwsa-n.1
title: (1E)-4-(dimethylamino)benzaldehyde oxime
title: InChI=1S/C9H12N2O/c1-11(2)9-5-3-8(4-6-9)7-10-12/h3-7,12H,1-2H3/b10-7+

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/C9H12N2O/c1-11(2)9-5-3-8(4-6-9)7-10-12/h3-7,12H,1-2H3/b10-7+, and canonical SMILES descriptor[cheminf_000007]: O/N=C/c1ccc(cc1)N(C)C, and by the IUPAC name[cheminf_000107]: (NE)-N-[[4-(dimethylamino)phenyl]methylidene]hydroxylamine.
 
 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-56945

 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:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 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/uiizgaxkzzrcbn-wevvvxlnsa-n.1
title: (NE)-N-[(4-bromophenyl)methylidene]hydroxylamine
title: InChI=1S/C7H6BrNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+

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/C7H6BrNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+, and canonical SMILES descriptor[cheminf_000007]: O/N=C/c1ccc(cc1)Br, and by the IUPAC name[cheminf_000107]: (NE)-N-[(4-bromophenyl)methylidene]hydroxylamine.
 
 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-56815

 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:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 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/uiizgaxkzzrcbn-wevvvxlnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((NE)-N-[(4-bromophenyl)methylidene]hydroxylamine)
title: InChI=1S/C7H6BrNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uiizgaxkzzrcbn-wevvvxlnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((NE)-N-[(4-bromophenyl)methylidene]hydroxylamine)
title: InChI=1S/C7H6BrNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/uiizgaxkzzrcbn-wevvvxlnsa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ((NE)-N-[(4-bromophenyl)methylidene]hydroxylamine)
title: InChI=1S/C7H6BrNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/ruqdoyiakhiman-daaqnpaksa-n.1
title: (NE)-N-[(E)-3-phenylprop-2-enylidene]hydroxylamine
title: InChI=1S/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H/b7-4+,10-8+

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/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H/b7-4+,10-8+, and canonical SMILES descriptor[cheminf_000007]: O/N=C/C=C/c1ccccc1, and by the IUPAC name[cheminf_000107]: (NE)-N-[(E)-3-phenylprop-2-enylidene]hydroxylamine.
 
 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-56909

 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:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 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/ruqdoyiakhiman-daaqnpaksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((NE)-N-[(E)-3-phenylprop-2-enylidene]hydroxylamine)
title: InChI=1S/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H/b7-4+,10-8+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ruqdoyiakhiman-daaqnpaksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((NE)-N-[(E)-3-phenylprop-2-enylidene]hydroxylamine)
title: InChI=1S/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H/b7-4+,10-8+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ruqdoyiakhiman-daaqnpaksa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ((NE)-N-[(E)-3-phenylprop-2-enylidene]hydroxylamine)
title: InChI=1S/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H/b7-4+,10-8+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.4121/8aae7661-4af1-4604-9653-8ea10eed0afd
title: Data underlying the publication: Pushing the boundaries of electrochemical ion separation for near-identical ions

description: In recent decades, increasing global population and industrialization have driven interest in the sustainable extraction of valuable resources from water, as well as in water reuse applications. This includes selectively removing undesired ions, such as sodium, or extracting valuable ions, such as lithium, from water. These separations are difficult to achieve due to the high concentrations of competing ions with similar properties, such as charge and size. As a result, separating similar ions, e.g., sodium, potassium, and lithium, is often regarded as the ‘holy grail’ of ion separation. Although selective separation can be achieved with electrochemical desalination technologies, the limited selectivity for ions with the same charge is insufficient for many applications. In the publication, we introduce a novel approach for achieving exceptionally high selectivity between two very similar ions, sodium and potassium, by adapting switching times of ion collection. We demonstrate that our method, termed Concentration Dependent Switching (CDS), is effective for sodium and potassium, achieving high removal of one ion while leaving the other in solution. The high removal can be achieved to either of the ions in solution. We highlight its applicability to other challenging separations, including lithium and sodium. The CDS method can be integrated into any cyclically operated deionization technology that exhibits differences in the dynamics of adsorption and desorption of ions. This datafile contains the experimental data, the output of our models and the model files.
DOI: 10.14272/oixdetwcklanii-dekjkzhbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H14N2O2/c1-14(2)12(15)16-13-10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+,13-10+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/oixdetwcklanii-dekjkzhbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H14N2O2/c1-14(2)12(15)16-13-10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+,13-10+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/oixdetwcklanii-dekjkzhbsa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C12H14N2O2/c1-14(2)12(15)16-13-10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+,13-10+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/oixdetwcklanii-dekjkzhbsa-n.1
title: C12H14N2O2
title: InChI=1S/C12H14N2O2/c1-14(2)12(15)16-13-10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+,13-10+

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/C12H14N2O2/c1-14(2)12(15)16-13-10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+,13-10+, and canonical SMILES descriptor[cheminf_000007]: O=C(N(C)C)O/N=C/C=C/c1ccccc1, 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-56914

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 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/wtlpavbacrihhc-vmpitwqzsa-n.1
title: (1E)-4-nitrobenzaldehyde oxime
title: InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+

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/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+, and canonical SMILES descriptor[cheminf_000007]: O/N=C/c1ccc(cc1)[N+](=O)[O-], and by the IUPAC name[cheminf_000107]: (NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine.
 
 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-56820

 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:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 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/wtlpavbacrihhc-vmpitwqzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine)
title: InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wtlpavbacrihhc-vmpitwqzsa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ((NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine)
title: InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/wtlpavbacrihhc-vmpitwqzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine)
title: InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wstrhgovaouojw-cskarukusa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ((NE)-N-(3-phenylpropylidene)hydroxylamine)
title: InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/wstrhgovaouojw-cskarukusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((NE)-N-(3-phenylpropylidene)hydroxylamine)
title: InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)