Chlormezanone(80-77-3) 13C NMR
Product NameChlormezanone
CAS80-77-3
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74
InChIInChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3
InChIKey WEQAYVWKMWHEJO-UHFFFAOYSA-N
SmilesS1(=O)(=O)CCC(=O)N(C)C1C1=CC=C(Cl)C=C1
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MassMS-IW-2147 2-(p-chlorophenyl)-3-methyltetrahydro-1,3-thiazin-4-one 1,1-dioxide C11H12ClNO3S (Mass of molecular ion: 273)
Source Temperature: 180 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 2.3 26.0 2.5 27.0 5.8 28.0 24.2 29.0 1.2 38.0 1.0 39.0 2.4 41.0 4.6 42.0 32.7 43.0 1.5 44.0 2.0 47.0 1.3 48.0 4.0 50.0 5.4 51.0 4.3 55.0 5.7 56.0 24.6 57.0 2.4 58.0 2.0 58.5 2.8 59.0 1.0 61.0 1.1 62.0 2.3 63.0 4.7 64.0 1.3 69.0 21.1 70.0 1.2 72.5 1.2 73.0 1.9 74.0 2.4 75.0 8.6 76.0 3.7 77.0 4.8 85.0 1.2 87.0 1.2 89.0 8.8 90.0 2.6 91.0 3.0 97.0 9.3 98.0 54.5 99.0 3.9 102.0 3.9 111.0 11.3 112.0 6.0 113.0 4.0 114.0 2.0 116.0 1.9 117.0 10.6 118.0 6.2 125.0 12.8 126.0 1.2 127.0 4.2 137.0 4.7 138.0 2.4 139.0 2.3 140.0 1.2 151.0 1.9 152.0 100.0 153.0 43.8 154.0 58.5 155.0 16.4 156.0 8.8 174.0 16.7 175.0 2.1 180.0 1.0 208.0 13.8 209.0 11.8 210.0 5.9 211.0 3.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H12 Cl N O3 S 0.045 g : 0.5 ml CDCl3 2-(p-chlorophenyl)-3-methyltetrahydro-1,3-thiazin-4-one 1,1-dioxide 
Assign. Shift(ppm)
A 7.474 B 7.353 C 5.319 D *1 3.320 E *1 3.22 F *2 3.16 G *2 3.12 J 2.948
Hz ppm Int.2992.31 7.488 240 2990.36 7.483 90 2985.84 7.472 94 2983.76 7.466 352 2981.20 7.460 56 2945.43 7.371 31 2944.82 7.369 33 2942.50 7.363 272 2940.80 7.359 87 2940.31 7.358 80 2936.28 7.348 61 2935.79 7.346 64 2934.20 7.342 206 2931.76 7.336 31 2126.95 5.323 127 2124.76 5.317 134 1339.36 3.352 30 1335.33 3.342 32 1330.57 3.330 47 1329.10 3.326 45 1324.34 3.314 59 1321.29 3.307 64 1314.09 3.289 64 1292.36 3.234 67 1290.04 3.228 67 1286.87 3.220 59 1284.55 3.215 51 1281.74 3.208 37 1277.47 3.197 54 1275.88 3.193 34 1275.15 3.191 38 1269.29 3.177 85 1263.43 3.162 48 1259.77 3.153 60 1254.64 3.140 81 1248.05 3.123 85 1242.43 3.109 48 1230.22 3.079 30 1178.10 2.948 1000
in CDCl3
KBr disc
nujol mull
