cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.20379663.v2
title: PALEO-PGEM-Series: a spatial time series of the global climate over the last 5 million years (Plio-Pleistocene)

description: PALEO-PGEM-Series is a global spatiotemporal dataset of the climate over the last 5 million years, derived from the intermediate complexity atmosphere-ocean general circulation model PLASIM-GENIE using emulation and downscaling techniques (Holden et al. 2019). It consists of estimates of monthly temperature (in degrees Celsius), monthly precipitation (in millimeters), and 17 bioclimatic variables over the last 5 million years every 1,000 years at 1º x 1º spatial resolution. We provide mean and the standard deviation of the estimates across the 10 stochastic GCM emulation runs. We suggest that users take advantage of these uncertainty estimates by conducting sensitivity tests to assess how robust results derived using PALEO-PGEM-Series are in the face of the emulation uncertainty. <br> Each file contains 19,233 rows representing geographic grided cells and 5003 columns, the first two with coordinates (longitude and latitude) and the others with the estimates for each time slice, starting from 5,000,000 years and ending with the pre-industrial. Each column is named with “T” followed by a number representing the time in years divided by 1,000 (i.e., T5000 corresponds to time 5,000,000 years ago). These tables can easily be converted into spatial files (e.g., raster) and visualized and explored using GIS libraries. <br> We provide an R script to derive the 17 bioclimatic variables from the monthly estimates (code adapted from the function <em>biovars</em> in R package <em>dismo</em>, Hijmans <em>et al.</em> 2021). These bioclimatic variables summarize central tendencies (e.g., annual means), seasonality (e.g., range of monthly means) and extreme conditions (e.g., maximum and minimum monthly means) of relevance for ecological and evolutionary studies. Mean diurnal range (BIO 2) and isothermality (BIO 3) cannot be derived from PALEO-PGEM-Series as they require diurnal cycles. Maximum (BIO 5) and minimum temperature (BIO 6) are modified versions of the original bioclimatic variables, as they are derived from monthly means and thus refer to the maximum and minimum monthly means of temperatures in the year. Consequently, temperature annual range (BIO 7) is also with reference to monthly means. <br>
DOI: 10.25625/fss9zf/jjfm7n
title: laser-scan-position-B11plot.pptx

description: :unav
DOI: 10.25625/fss9zf/n6xijz
title: B11_SSC_data_HarapanForest.tab

description: The file contains the structural complexity metrics of Harapan forest plots calculated from multiple scans
DOI: 10.25625/fss9zf/y1cvno
title: SSCI Algorithm.r

description: :unav
DOI: 10.25625/fss9zf
title: Data_Script_for_Zemp et al. 2019 Agriculture, Ecosystem, Environment

description: na
DOI: 10.25625/fss9zf/esgsvb
title: B11_SSC_ENL_all_scans.tab

description: :unav
DOI: 10.25625/fss9zf/fj1vlj
title: B11_FD_tree_species.tab

description: :unav
DOI: 10.25625/fss9zf/kqrskx
title: B11_FD_tree_species-1.tab

description: :unav
DOI: 10.25625/fss9zf/yohfnh
title: read me.txt

description: :unav
DOI: 10.25625/fss9zf/zu6rdf
title: B11_SSC_ENL_central_scans.tab

description: :unav
DOI: 10.6084/m9.figshare.23282954
title: Long-read sequences (Oxford Nanopore) of Granta-519 MCL cell line

description: The dataset contains long reads from whole-genome sequencing of Granta-519 mantle cell lymphoma cell line. The motivation behind data generation was to detect and evaluate chromosomal copy-number alterations and translocatins (t(11;14)) using long-read sequencing.
DOI: 10.14272/sxbgvjqqqnxkcd-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) (methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)benzoate)
title: InChI=1S/C10H6F6O5S/c1-20-8(17)6-3-2-5(9(11,12)13)4-7(6)21-22(18,19)10(14,15)16/h2-4H,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C10H6F6O5SNa+: 374.9732; Found: 374.9734. The remaining peaks presented in the mass spectrum correspond either to impurities in the mass spectrometer or to the decomposition of the substance as a result of ionization.
DOI: 10.14272/sxbgvjqqqnxkcd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)benzoate)
title: InChI=1S/C10H6F6O5S/c1-20-8(17)6-3-2-5(9(11,12)13)4-7(6)21-22(18,19)10(14,15)16/h2-4H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.3, 148.3, 136.2 (q, J = 34.2 Hz), 133.7, 128.0, 125.4 (q, J = 3.6 Hz), 122.5 (q, J = 273.2 Hz), 120.4, 118.8 (q, J = 320.6 Hz), 53.3.
DOI: 10.14272/sxbgvjqqqnxkcd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)benzoate)
title: InChI=1S/C10H6F6O5S/c1-20-8(17)6-3-2-5(9(11,12)13)4-7(6)21-22(18,19)10(14,15)16/h2-4H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.23 (d, J = 8.2 Hz, 1H), 7.76 (dd, J = 0.8 Hz, J = 8.2 Hz, 1H), 7.56 (s, 1H), 4.01 (s, 3H).
DOI: 10.14272/sxbgvjqqqnxkcd-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)benzoate)
title: InChI=1S/C10H6F6O5S/c1-20-8(17)6-3-2-5(9(11,12)13)4-7(6)21-22(18,19)10(14,15)16/h2-4H,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -63.40 (s), -73.28 (s).
DOI: 10.14272/sxbgvjqqqnxkcd-uhfffaoysa-n.1
title: methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)benzoate
title: InChI=1S/C10H6F6O5S/c1-20-8(17)6-3-2-5(9(11,12)13)4-7(6)21-22(18,19)10(14,15)16/h2-4H,1H3

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/C10H6F6O5S/c1-20-8(17)6-3-2-5(9(11,12)13)4-7(6)21-22(18,19)10(14,15)16/h2-4H,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1OS(=O)(=O)C(F)(F)F)C(F)(F)F, and by the IUPAC name[cheminf_000107]: methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)benzoate. 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-33681 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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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/umfiqymkbogejg-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C16H11F3O3.6CO.2Co/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M-CO+Na]+ Calcd for C21H11Co2F3O8Na+: 588.8962; Found: 588.8976. HRMS (ESI) m/z: [M-2CO+Na]+ Calcd for C20H11Co2F3O7Na+: 560.9013; Found: 560.9010. Due to lability of CO ligands, exact mass for M+Na was not found, instead M-CO+Na and M-2CO+Na were found
DOI: 10.14272/umfiqymkbogejg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H11F3O3.6CO.2Co/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, Acetone-d6 [29.9 ppm], ppm) δ = m (200.6 - 200.2) (6C), 160.7, 159.2, 139.0, 135.7 (q, J = 32.7 Hz), 131.6, 125.0 (q, J = 3.4 Hz), 124.7 (q, J = 272.6 Hz), 124.5, 121.2 (q, J = 3.4 Hz), 111.1, 95.7, 81.9, 70.8, 64.2, 33.9, 28.8.
DOI: 10.14272/umfiqymkbogejg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11F3O3.6CO.2Co/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.80 (brs, 1H), 8.47 (brs, 1H), 7.97 (brs, 1H), 5.32 (brs, 2H), 3.70 (brs, 2H), 3.02 (brs, 2H), 2.26 (brs, 2H).
DOI: 10.14272/umfiqymkbogejg-uhfffaoysa-n.1
title: C22H11Co2F3O9
title: InChI=1S/C16H11F3O3.6CO.2Co/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

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/C16H11F3O3.6CO.2Co/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;, and canonical SMILES descriptor[cheminf_000007]: O=c1oc2CCCOCC34C5(c2c2c1ccc(c2)C(F)(F)F)[Co]3[Co]45.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+], 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-33640 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 67.0 - 68.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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/umfiqymkbogejg-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C16H11F3O3.6CO.2Co/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -63.40 (s).
DOI: 10.14272/icqawzgudllhhp-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C14H13NO3/c1-18-14(17)13-7-6-11(10-15)9-12(13)5-3-2-4-8-16/h6-7,9,16H,2,4,8H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C14H13O3NNa+: 266.0788; Found 266.0779
DOI: 10.14272/icqawzgudllhhp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H13NO3/c1-18-14(17)13-7-6-11(10-15)9-12(13)5-3-2-4-8-16/h6-7,9,16H,2,4,8H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.96 (d, J = 8.2 Hz, 1H), 7.77 (d, J = 1.5 Hz, 1H), 7.57 (dd, J = 1.5 Hz, J = 8.2 Hz, 1H), 3.94 (s, 3H), 3.84 (t, J = 6.0 Hz, 2H), 2.62 (t, J = 6.9 Hz, 2H), 2.15 (s, 1H), 1.92–1.83 (m, 2H).
DOI: 10.14272/icqawzgudllhhp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H13NO3/c1-18-14(17)13-7-6-11(10-15)9-12(13)5-3-2-4-8-16/h6-7,9,16H,2,4,8H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 165.4, 137.4, 135.3, 130.8, 130.1, 125.6, 117.2, 115.5, 98.3, 77.9, 61.5, 52.7, 30.8, 16.5.
DOI: 10.14272/icqawzgudllhhp-uhfffaoysa-n.1
title: Methyl 4-cyano-2-(5-hydroxypent-1-yn-1-yl)benzoate
title: InChI=1S/C14H13NO3/c1-18-14(17)13-7-6-11(10-15)9-12(13)5-3-2-4-8-16/h6-7,9,16H,2,4,8H2,1H3

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/C14H13NO3/c1-18-14(17)13-7-6-11(10-15)9-12(13)5-3-2-4-8-16/h6-7,9,16H,2,4,8H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1C#CCCCO)C#N, 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-33598 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 44.0 - 45.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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/ptpzpfddwcuhoj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.33 (d, J = 8.2 Hz, 1H), 8.00 (s, 1H), 7.88 (dd, J = 1.0 Hz, J = 8.2 Hz, 1H), 3.70 (t, J = 6.2 Hz, 2H), 3.61 (brs, 1H), 3.11–3.01 (m, 2H), 2.01–1.92 (m, 2H).
DOI: 10.14272/ptpzpfddwcuhoj-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -63.94 (s).
DOI: 10.14272/ptpzpfddwcuhoj-uhfffaoysa-n.1
title: 3-(3-hydroxypropyl)-4-iodo-6-(trifluoromethyl)-1H-isochromen-1-one
title: InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2

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/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2, and canonical SMILES descriptor[cheminf_000007]: OCCCc1oc(=O)c2c(c1I)cc(cc2)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-33616 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 97.0 - 98.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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/ptpzpfddwcuhoj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, Acetone-d6 [29.9 ppm], ppm) δ = 160.8, 160.7, 139.7, 136.8 (q, J = 32.6 Hz), 131.7, 128.0 (q, J = 4.2 Hz), 125.6 (q, J = 3.4 Hz), 124.4 (q, J = 272.7 Hz), 123.7, 74.7, 61.5, 35.2, 31.1.
DOI: 10.14272/ptpzpfddwcuhoj-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C13H10IF3O3Na+ : 420.9519; Found: 420.9515
DOI: 10.14272/irelihaaucmedq-uhfffaoysa-n.1
title: methyl 2-hydroxy-4-(trifluoromethyl)benzoate
title: InChI=1S/C9H7F3O3/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4,13H,1H3

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/C9H7F3O3/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4,13H,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1O)C(F)(F)F, and by the IUPAC name[cheminf_000107]: methyl 2-hydroxy-4-(trifluoromethyl)benzoate. 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-33675 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: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/irelihaaucmedq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 2-hydroxy-4-(trifluoromethyl)benzoate)
title: InChI=1S/C9H7F3O3/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4,13H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 10.88 (s, 1H), 7.96 (d, J = 8.3 Hz, 1H), 7.26 (s, 1H, overlapping with solvent signal), 7.13 (dd, J = 1.1 Hz, J = 8.3 Hz, 1H), 4.00 (s, 3H).
DOI: 10.14272/irelihaaucmedq-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (methyl 2-hydroxy-4-(trifluoromethyl)benzoate)
title: InChI=1S/C9H7F3O3/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4,13H,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -63.98 (s).
DOI: 10.14272/bxyaanqvtncinx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-cyano-2-iodobenzoate)
title: InChI=1S/C9H6INO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 165.7, 144.1, 139.4, 131.3, 130.8, 116.2, 116.2, 93.7, 53.0.
DOI: 10.14272/bxyaanqvtncinx-uhfffaoysa-n.1
title: methyl 4-cyano-2-iodo-benzoate
title: InChI=1S/C9H6INO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3

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/C9H6INO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1I)C#N, and by the IUPAC name[cheminf_000107]: methyl 4-cyano-2-iodobenzoate. 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-33693 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 89.0 - 90.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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