2-Thia-3-oxa-1,4-dihydronaphthalene 2-oxide(51439-46-4) MS
Product Name2-Thia-3-oxa-1,4-dihydronaphthalene 2-oxide
CAS51439-46-4
Molecular FormulaC8H8O2S
Molecular Weight168.21
InChIInChI=1S/C8H8O2S/c9-11-6-8-4-2-1-3-7(8)5-10-11/h1-4H,5-6H2
InChIKey NIXVNZNYHSLXMV-UHFFFAOYSA-N
SmilesC1C2=CC=CC=C2CS(=O)O1
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MassMS-KW-1135 1,4-dihydro-2,3-benzoxathiin 3-oxide C8H8O2S (Mass of molecular ion: 168)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
27.0 1.3 38.0 1.3 39.0 5.9 48.0 1.6 50.0 4.2 51.0 16.2 51.5 1.0 52.0 7.0 62.0 1.6 63.0 4.8 64.0 5.3 65.0 3.5 74.0 1.3 75.0 1.2 76.0 1.9 77.0 9.2 78.0 21.8 79.0 1.5 89.0 2.8 90.0 1.5 91.0 3.6 102.0 2.6 103.0 19.1 104.0 100.0 105.0 9.0 168.0 21.8 169.0 2.3 170.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H8 O2 S 0.056 g : 0.5 ml CDCl3 1,4-dihydro-2,3-benzoxathiin 3-oxide 
Assign. Shift(ppm)
A *1 7.36 B *1 7.34 C 7.24 D 7.21 E *2 5.280 F *2 4.946 G *3 4.395 J *3 3.540
Hz ppm Int.2948.49 7.378 55 2946.41 7.373 112 2940.92 7.359 305 2938.72 7.354 464 2935.30 7.345 1000 2931.88 7.337 565 2929.32 7.330 459 2924.07 7.317 161 2921.75 7.311 94 2918.33 7.303 34 2916.50 7.298 30 2913.82 7.291 32 2912.84 7.289 30 2897.46 7.250 350 2895.39 7.245 216 2891.48 7.236 273 2888.67 7.229 242 2885.99 7.222 317 2883.30 7.215 306 2879.39 7.205 176 2877.32 7.200 252 2118.16 5.301 423 2104.49 5.266 517 1982.91 4.962 668 1969.36 4.928 559 1764.77 4.416 486 1760.62 4.406 30 1753.78 4.389 30 1749.39 4.378 532 1422.49 3.560 503 1418.46 3.550 30 1411.50 3.532 30 1411.01 3.531 30 1407.10 3.521 460
in CDCl3
