cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/xsfawqkhxvrjfw-mdzdmxlpsa-n.1
title: (E)-4-(2-((neopentyloxy)sulfonyl)vinyl)phenyl acetate
title: InChI=1S/C15H20O5S/c1-12(16)20-14-7-5-13(6-8-14)9-10-21(17,18)19-11-15(2,3)4/h5-10H,11H2,1-4H3/b10-9+

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/C15H20O5S/c1-12(16)20-14-7-5-13(6-8-14)9-10-21(17,18)19-11-15(2,3)4/h5-10H,11H2,1-4H3/b10-9+, and canonical SMILES descriptor[cheminf_000007]: CC(=O)Oc1ccc(cc1)/C=C/S(=O)(=O)OCC(C)(C)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-45090

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 118.5 - 119.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/fozzoclqrrjrqc-pprzojqrsa-n.1
title: (3aR,5R,6S,6aR)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl (E)-2-phenylethene-1-sulfonate
title: InChI=1S/C20H26O8S/c1-19(2)23-12-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)28-29(21,22)11-10-13-8-6-5-7-9-13/h5-11,14-18H,12H2,1-4H3/b11-10+/t14-,15-,16+,17-,18-/m1/s1

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/C20H26O8S/c1-19(2)23-12-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)28-29(21,22)11-10-13-8-6-5-7-9-13/h5-11,14-18H,12H2,1-4H3/b11-10+/t14-,15-,16+,17-,18-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OS(=O)(=O)/C=C/c1ccccc1)[C@H]1COC(O1)(C)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-45229

 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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000470 | mass spectrometry (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/fozzoclqrrjrqc-pprzojqrsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H26O8S/c1-19(2)23-12-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)28-29(21,22)11-10-13-8-6-5-7-9-13/h5-11,14-18H,12H2,1-4H3/b11-10+/t14-,15-,16+,17-,18-/m1/s1

description: dataset for mass spectrometry (MS)
DOI: 10.14272/dofkasqwdjpmsy-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H16O4S/c1-13(2,3)9-16-18(14,15)12-8-10-6-4-5-7-11(10)17-12/h4-8H,9H2,1-3H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/dofkasqwdjpmsy-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H16O4S/c1-13(2,3)9-16-18(14,15)12-8-10-6-4-5-7-11(10)17-12/h4-8H,9H2,1-3H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/gojgfmqyzbaxmx-sofgywhqsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C11H16O4S/c1-11(2,3)9-15-16(12,13)8-6-10-5-4-7-14-10/h4-8H,9H2,1-3H3/b8-6+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/dofkasqwdjpmsy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H16O4S/c1-13(2,3)9-16-18(14,15)12-8-10-6-4-5-7-11(10)17-12/h4-8H,9H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dofkasqwdjpmsy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H16O4S/c1-13(2,3)9-16-18(14,15)12-8-10-6-4-5-7-11(10)17-12/h4-8H,9H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dofkasqwdjpmsy-uhfffaoysa-n.1
title: neopentyl benzofuran-2-sulfonate
title: InChI=1S/C13H16O4S/c1-13(2,3)9-16-18(14,15)12-8-10-6-4-5-7-11(10)17-12/h4-8H,9H2,1-3H3

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/C13H16O4S/c1-13(2,3)9-16-18(14,15)12-8-10-6-4-5-7-11(10)17-12/h4-8H,9H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(COS(=O)(=O)c1cc2c(o1)cccc2)(C)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-45150

 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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000470 | mass spectrometry (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/nnwnpnnoqffllh-vawyxsnfsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H20O3S/c1-17(2,3)13-20-21(18,19)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-12H,13H2,1-3H3/b12-11+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.6084/m9.figshare.26137906.v1
title: <b>Analytical validation of sIgA in lemurs</b>

description: Establishment and analytical validation of a cost-effective, in-house ELISA for measuring fecal secretory immunoglobulin A (sIgA) in redfronted lemurs, enabling better mucosal immune status assessment in the wild. This method ensures accurate results even under challenging field conditions, with stable sIgA levels up to 3 months under frozen conditions.
DOI: 10.6084/m9.figshare.26137906
title: <b>Analytical validation of sIgA in lemurs</b>

description: Establishment and analytical validation of a cost-effective, in-house ELISA for measuring fecal secretory immunoglobulin A (sIgA) in redfronted lemurs, enabling better mucosal immune status assessment in the wild. This method ensures accurate results even under challenging field conditions, with stable sIgA levels up to 3 months under frozen conditions.
DOI: 10.14272/nnwnpnnoqffllh-vawyxsnfsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H20O3S/c1-17(2,3)13-20-21(18,19)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-12H,13H2,1-3H3/b12-11+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nnwnpnnoqffllh-vawyxsnfsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H20O3S/c1-17(2,3)13-20-21(18,19)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-12H,13H2,1-3H3/b12-11+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/kikxbeofokxqca-cmdggobgsa-n.1
title: isobutyl (E)-2-phenylethene-1-sulfonate
title: InChI=1S/C12H16O3S/c1-11(2)10-15-16(13,14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+

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/C12H16O3S/c1-11(2)10-15-16(13,14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+, and canonical SMILES descriptor[cheminf_000007]: CC(COS(=O)(=O)/C=C/c1ccccc1)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-45174

 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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000470 | mass spectrometry (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/kikxbeofokxqca-cmdggobgsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H16O3S/c1-11(2)10-15-16(13,14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/nnwnpnnoqffllh-vawyxsnfsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C17H20O3S/c1-17(2,3)13-20-21(18,19)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-12H,13H2,1-3H3/b12-11+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/nnwnpnnoqffllh-vawyxsnfsa-n.1
title: neopentyl (E)-2-(naphthalen-1-yl)ethene-1-sulfonate
title: InChI=1S/C17H20O3S/c1-17(2,3)13-20-21(18,19)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-12H,13H2,1-3H3/b12-11+

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/C17H20O3S/c1-17(2,3)13-20-21(18,19)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-12H,13H2,1-3H3/b12-11+, and canonical SMILES descriptor[cheminf_000007]: CC(COS(=O)(=O)/C=C/c1cccc2c1cccc2)(C)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-45110

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 76.1 - 77.1 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000470 | mass spectrometry (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/xmtqmzhhylurmf-dhzhzojosa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H16O4S/c14-18(15,17-13-6-9-16-10-7-13)11-8-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2/b11-8+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jxpgrurembxege-mdzdmxlpsa-n.1
title: neopentyl (E)-5-(2-((neopentyloxy)sulfonyl)vinyl)furan-2-sulfonate
title: InChI=1S/C16H26O7S2/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+

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/C16H26O7S2/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+, and canonical SMILES descriptor[cheminf_000007]: CC(COS(=O)(=O)/C=C/c1ccc(o1)S(=O)(=O)OCC(C)(C)C)(C)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-45127

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 112.6 - 113.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000470 | mass spectrometry (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/nrhdkvmgutwhac-mdzdmxlpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H20O3S/c1-12-5-7-13(8-6-12)9-10-18(15,16)17-11-14(2,3)4/h5-10H,11H2,1-4H3/b10-9+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nrhdkvmgutwhac-mdzdmxlpsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C14H20O3S/c1-12-5-7-13(8-6-12)9-10-18(15,16)17-11-14(2,3)4/h5-10H,11H2,1-4H3/b10-9+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/nrhdkvmgutwhac-mdzdmxlpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H20O3S/c1-12-5-7-13(8-6-12)9-10-18(15,16)17-11-14(2,3)4/h5-10H,11H2,1-4H3/b10-9+

description: dataset for mass spectrometry (MS)
DOI: 10.15468/dl.94e7jn
title: Occurrence Download

description: A dataset containing 1228472 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Zonotrichia capensis (P.L.S.Müller, 1776)"
 ]
}

 The dataset includes 1228472 records from 365 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014917-241007104925546/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/gojgfmqyzbaxmx-sofgywhqsa-n.1
title: neopentyl (E)-2-(furan-2-yl)ethene-1-sulfonate
title: InChI=1S/C11H16O4S/c1-11(2,3)9-15-16(12,13)8-6-10-5-4-7-14-10/h4-8H,9H2,1-3H3/b8-6+

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/C11H16O4S/c1-11(2,3)9-15-16(12,13)8-6-10-5-4-7-14-10/h4-8H,9H2,1-3H3/b8-6+, and canonical SMILES descriptor[cheminf_000007]: CC(COS(=O)(=O)/C=C/c1ccco1)(C)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-45122

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/gojgfmqyzbaxmx-sofgywhqsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H16O4S/c1-11(2,3)9-15-16(12,13)8-6-10-5-4-7-14-10/h4-8H,9H2,1-3H3/b8-6+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jhkixxqidlwuan-sofgywhqsa-n.1
title: neopentyl (E)-2-(thiophen-2-yl)ethene-1-sulfonate
title: InChI=1S/C11H16O3S2/c1-11(2,3)9-14-16(12,13)8-6-10-5-4-7-15-10/h4-8H,9H2,1-3H3/b8-6+

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/C11H16O3S2/c1-11(2,3)9-14-16(12,13)8-6-10-5-4-7-15-10/h4-8H,9H2,1-3H3/b8-6+, and canonical SMILES descriptor[cheminf_000007]: CC(COS(=O)(=O)/C=C/c1cccs1)(C)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-45133

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 60.2 - 60.8 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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