cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ntucwbpmvkoids-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1,8-dibromo-3,6-ditert-butyl-9H-carbazole)
title: InChI=1S/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3451, 2958, 2902, 2863, 1741, 1721, 1616, 1562, 1490, 1463, 1434, 1392, 1374, 1361, 1305, 1282, 1262, 1232, 1205, 1188, 1118, 1099, 1092, 1052, 1023, 943, 928, 905, 877, 861, 841, 805, 730, 664, 636, 615, 588, 554, 503, 489, 475, 453, 424, 385 cm–1.
DOI: 10.14272/ntucwbpmvkoids-uhfffaoysa-n.1
title: 1,8-dibromo-3,6-ditert-butyl-9H-carbazole
title: InChI=1S/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3

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/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: Brc1cc(cc2c1[nH]c1c2cc(cc1Br)C(C)(C)C)C(C)(C)C, and by the IUPAC name[cheminf_000107]: 1,8-dibromo-3,6-ditert-butyl-9H-carbazole. 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-24088 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 176.0 - 181.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) 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/ntucwbpmvkoids-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,8-dibromo-3,6-ditert-butyl-9H-carbazole)
title: InChI=1S/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.14 (s, 1H, NH), 8.01–7.96 (m, 2H, CHar), 7.67–7.63 (m, 2H, CHar), 1.45 (s, 18H, CH3).Impurities (ppm): 5.30 (DCM).
DOI: 10.14272/ntucwbpmvkoids-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (1,8-dibromo-3,6-ditert-butyl-9H-carbazole)
title: InChI=1S/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ntucwbpmvkoids-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,8-dibromo-3,6-ditert-butyl-9H-carbazole)
title: InChI=1S/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm) δ = 144.92 (2C, CHq), 136.48 (2C, CHq), 126.78 (2C, CHar), 124.97 (2C, CHq), 116.10 (2C, CHar), 104.16 (2C, CHq), 35.07 (2C, C(CH3)3), 32.06 (6C, CH3).
DOI: 10.14272/ntucwbpmvkoids-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1,8-dibromo-3,6-ditert-butyl-9H-carbazole)
title: InChI=1S/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 439/437/435 (51/100/56) [M]+, 424 (30), 422 (71), 420 (38), 207 (35), 154 (60), 147 (79), 137 (27), 136 (76), 115 (29), 107 (32), 105 (26), 91 (79), 90 (40), 89 (42).HRMS–FAB (m/z): [M]+ calcd C20H23N179Br2 for 435.0192; found 435.0193.
DOI: 10.14272/ntucwbpmvkoids-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1,8-dibromo-3,6-ditert-butyl-9H-carbazole)
title: InChI=1S/C20H23Br2N/c1-19(2,3)11-7-13-14-8-12(20(4,5)6)10-16(22)18(14)23-17(13)15(21)9-11/h7-10,23H,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/khqnnrfygoenpj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,6-diphenylpyrazine-2,3-dicarbonitrile)
title: InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm) δ = 155.5 (2C, Cq), 135.4 (2C, Cq), 131.3 (2C, CHar), 130.0 (4C, CHar), 129.0 (4C, CHar), 113.3 (2C, Cq,nitrile). Missing signals: one signal (Cq, 2C) missing peak due to the overlap with the signal at 130.0 ppm.
DOI: 10.14272/khqnnrfygoenpj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5,6-diphenylpyrazine-2,3-dicarbonitrile)
title: InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1596, 1578, 1510, 1446, 1374, 1317, 1286, 1230, 1194, 1181, 1136, 1126, 1098, 1069, 1024, 1001, 975, 956, 938, 924, 875, 841, 822, 773, 747, 696, 680, 643, 619, 594, 567, 528, 497, 473, 453, 422, 408, 401, 382 cm–1.
DOI: 10.14272/khqnnrfygoenpj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,6-diphenylpyrazine-2,3-dicarbonitrile)
title: InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 7.58–7.51 (m, 4H), 7.50–7.44 (m, 2H), 7.41–7.34 (m, 4H).Impuirities (ppm): 5.30 (DCM), 1.56 (water), 1.25 (grease).
DOI: 10.14272/khqnnrfygoenpj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5,6-diphenylpyrazine-2,3-dicarbonitrile)
title: InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 110 °C), m/z (%): 282 (100) [M]+, 281 (66), 103 (57).HRMS–EI (m/z): [M]+ calcd for C18H10N4 282.0900; found 282.0900.
DOI: 10.14272/khqnnrfygoenpj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5,6-diphenylpyrazine-2,3-dicarbonitrile)
title: InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/khqnnrfygoenpj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (5,6-diphenylpyrazine-2,3-dicarbonitrile)
title: InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/khqnnrfygoenpj-uhfffaoysa-n.1
title: 5,6-diphenylpyrazine-2,3-dicarbonitrile
title: InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H

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/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1nc(c2ccccc2)c(nc1C#N)c1ccccc1, and by the IUPAC name[cheminf_000107]: 5,6-diphenylpyrazine-2,3-dicarbonitrile. 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-24112 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 247.0 - 250.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) 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: 10.60522/o:5475
title: GaitRec-VR: A 3D Gait Analysis Dataset of Healthy Individuals Walking Overground with and without a Head-Mounted-Display in Immersive Virtual Reality

description: This data descriptor introduces "GaitRec-VR", a 3D gait analysis dataset collected from 21 healthy participants (9 males, 12 females) as they walked in both a real-world lab and varying sizes of its virtual reality replicas. These VR experiences were facilitated using a head-mounted display, replicating the lab in three different dimensions. Data was captured with a 12-camera motion capture system and one synchronized force plate. Available in both c3d and csv formats, this dataset allows for a direct comparison between real-world and virtual walking experiences, proving valuable for biomechanics, gait analysis, and VR research.
DOI: 10.5281/zenodo.10066818
title: Dataset for the paper "Aircraft wake vortices affecting airport wind measurements"

description: Dataset in support of the paper "Aircraft wake vortices affecting airport wind measurements". The dataset contains the results of the manual classification as discussed in section 2 and 3 of the paper, details can be found there.
For each take-off, one row exists in the dataset. The columns are:

takeoff_no: int, Incrementing integer
timestamp: string, UTC time the flight passes by the anemometer
flight_id: string, Unique identifier for the flight
typecode: string, ICAO aircraft typecode of the flight
wtc: string: ICAO wake turbulence category of the flight
groundspeed_kts: float, Groundspeed [kts] at the moment of passing by the anemometer
alt_above_thr_m: float, Altitude above runway threshold [m] at the moment of passing by the anemometer
wind_speed_kts: float, Wind speed [kts]. Computed as a mean of the sensor values for a 2min window ending at the crossing timestamp
wind_dir_deg: float, Wind direction [°]. Computed as a mean of the sensor values for a 2min window ending at the crossing timestamp
is_event_visual_assessor_1: int, Classification of assessor 1 of wheather the flight caused a wake that hit the anemometer
is_event_visual_assessor_2: int, Classification of assessor 2 of wheather the flight caused a wake that hit the anemometer
is_event_visual_assessor_3: int, Classification of assessor 3 of wheather the flight caused a wake that hit the anemometer
is_event_visual_sum: int, Sum of classifications of 3 assessors (0 to 3)
is_event_wake_model: float, Classification of wheather the flight caused a wake that hit the anemometer based on P2P wake model output (only applied to flights with a sum of classifications of 2 and more)
is_event: int, Final classification of wheather the flight caused a wake that hit the anemometer
DOI: 10.25345/c5ks6jf89
title: MassIVE MSV000093240 - Datos servicio 22M019 para explicar anotacion 2
title: Datos de guadua para verificar proceso de anotacion
DOI: 10.14272/gwqufnjivjlzro-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile)
title: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ =2.43 (s, 3H, CH3).Missing peak: (1H, NH).
DOI: 10.14272/gwqufnjivjlzro-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile)
title: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 159.5 (Cq), 154.3 (Cq), 127.7 (Cq), 120.7 (Cq), 115.2 (Cq), 113.8 (Cq), 20.5 (CH3).
DOI: 10.14272/gwqufnjivjlzro-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile)
title: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3167, 2917, 2851, 2816, 2764, 2703, 2649, 2595, 2547, 2476, 2387, 2268, 2235, 1555, 1448, 1373, 1351, 1309, 1296, 1276, 1230, 1198, 1180, 1112, 1031, 1014, 1003, 928, 881, 870, 832, 775, 764, 721, 697, 683, 636, 524, 479, 463, 415, 385 cm–1.
DOI: 10.14272/gwqufnjivjlzro-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile)
title: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gwqufnjivjlzro-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile)
title: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 70 °C), m/z (%): 160 (67) [M]+, 132 (100), 131 (18), 117 (16), 105 (17), 77 (13), 76 (23).HRMS–EI (m/z): [M]+ calcd for C7H4ON4 160.0380; found 160.0379.
DOI: 10.14272/gwqufnjivjlzro-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile)
title: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gwqufnjivjlzro-uhfffaoysa-n.1
title: 5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile
title: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)

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/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12), and canonical SMILES descriptor[cheminf_000007]: N#Cc1[nH]c(=O)c(nc1C#N)C, and by the IUPAC name[cheminf_000107]: 5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile. 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-26732 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 129.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) 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/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 136.33 (2C, Cq), 117.13 (2C, CHar), 108.63 (2C, Cq).
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 6.77 (s, 2H), 4.87 (s, 4H). Impurities: 3.34 ppm (water).
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n.2
title: 4,5-dibromobenzene-1,2-diamine
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

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/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2, and canonical SMILES descriptor[cheminf_000007]: Nc1cc(Br)c(cc1N)Br, and by the IUPAC name[cheminf_000107]: 4,5-dibromobenzene-1,2-diamine. 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-26716 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 115.0 - 120.0 (°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:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) 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/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 40 °C), m/z (%): 268/266/264 (51/100/48) [M]+, 186 (11), 106 (12), 105 (17), 78 (17), 58 (29).HRMS–EI (m/z): [M]+ calcd for C6H6N279Br181Br1 265.8872; found 265.8874.
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3383, 3310, 1618, 1562, 1483, 1475, 1449, 1388, 1375, 1269, 1248, 1214, 1106, 914, 857, 800, 732, 715, 683, 646, 594, 551, 510, 483, 442, 419, 405, 394, 382 cm–1.
DOI: 10.14272/pcmkgeahizdrfl-uhfffaoysa-n.1
title: 3,6-diphenyl-9H-carbazole
title: InChI=1S/C24H17N/c1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24(22)25-23)18-9-5-2-6-10-18/h1-16,25H

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/C24H17N/c1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24(22)25-23)18-9-5-2-6-10-18/h1-16,25H, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)c1ccc2c(c1)c1cc(ccc1[nH]2)c1ccccc1, and by the IUPAC name[cheminf_000107]: 3,6-diphenyl-9H-carbazole. 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-26708 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 172.0 - 176.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) 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