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3-Phenyl-1,4,2-dithiazole-5-thione(14730-25-7) 1H NMR
Product Name3-Phenyl-1,4,2-dithiazole-5-thione
CAS14730-25-7
Molecular FormulaC8H5NS3
Molecular Weight211.33
InChIInChI=1S/C8H5NS3/c10-8-11-7(9-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey ZFTJMLGRJPTVQO-UHFFFAOYSA-N
SmilesS1C(=S)SC(C2=CC=CC=C2)=N1
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MassMS-NW-7311 3-phenyl-1,4,2-dithiazole-5-thione C8H5NS3 (Mass of molecular ion: 211)
Source Temperature: 220 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 1.1 32.0 2.0 37.0 1.1 38.0 1.5 39.0 3.8 44.0 3.6 45.0 1.7 49.0 1.0 50.0 9.3 51.0 11.5 52.0 3.3 62.0 1.1 63.0 2.7 64.0 22.2 66.0 2.0 69.0 1.7 74.0 2.6 75.0 4.9 76.0 25.0 77.0 21.8 78.0 2.5 84.0 1.0 91.0 4.9 96.0 2.0 102.0 1.4 103.0 41.4 104.0 3.7 105.5 1.5 108.0 40.9 109.0 1.7 110.0 5.8 121.0 2.4 128.0 3.7 134.0 1.2 135.0 100.0 136.0 9.1 137.0 5.3 160.0 4.0 162.0 1.0 192.0 5.6 194.0 1.6 211.0 50.1 212.0 6.3 213.0 7.2 224.0 1.1 256.0 2.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H5 N S3 0.014 g : 0.5 ml CDCl3 3-phenyl-1,4,2-dithiazole-5-thione 
Assign. Shift(ppm)
A 7.755 B 7.546 C 7.499
Hz ppm Int.3108.15 7.778 38 3106.69 7.774 102 3105.96 7.772 68 3104.25 7.768 622 3103.03 7.765 757 3102.29 7.763 308 3101.32 7.761 412 3098.27 7.753 256 3096.19 7.748 1000 3094.60 7.744 724 3026.86 7.574 76 3025.63 7.571 154 3024.17 7.568 102 3022.71 7.564 35 3021.24 7.560 114 3020.02 7.557 50 3018.19 7.553 463 3015.75 7.546 175 3014.53 7.543 54 3014.28 7.543 54 3012.45 7.538 329 3010.99 7.535 542 3009.52 7.531 269 3008.06 7.527 52 3007.81 7.527 52 3007.32 7.525 52 3006.47 7.523 59 3005.13 7.520 159 3003.54 7.516 530 3002.81 7.514 778 3001.34 7.510 341 2999.88 7.507 69 2999.51 7.506 68 2999.15 7.505 69 2997.07 7.500 428 2995.36 7.495 813 2994.75 7.494 607 2993.53 7.491 166 2991.94 7.487 50 2991.21 7.485 49 2989.99 7.482 159 2988.40 7.478 341 2986.69 7.474 194
in CDCl3
