1-cyclohexyl-2-(methylsulfinyl)ethanone(2863-48-1) MS
Product Name1-cyclohexyl-2-(methylsulfinyl)ethanone
CAS2863-48-1
Molecular FormulaC9H16O2S
Molecular Weight188.28714
InChIInChI=1S/C9H16O2S/c1-12(11)7-9(10)8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKey HVJAJUBSSDLIKN-UHFFFAOYSA-N
SmilesC(=O)(C1CCCCC1)CS(C)=O
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MassMS-KW-1108 1-cyclohexyl-2-(methylsulfinyl)ethanone C9H16O2S (Mass of molecular ion: 188)
Source Temperature: 140 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 1.7 18.0 1.9 27.0 9.9 28.0 3.0 29.0 10.3 39.0 13.5 40.0 1.7 41.0 39.9 42.0 4.4 43.0 39.0 44.0 1.5 45.0 4.7 46.0 1.6 47.0 6.5 48.0 5.7 49.0 1.1 50.0 1.1 51.0 2.0 52.0 1.1 53.0 6.6 54.0 4.9 55.0 91.9 56.0 4.4 57.0 1.9 61.0 29.6 62.0 1.9 63.0 17.9 64.0 8.2 65.0 2.6 66.0 1.5 67.0 21.7 68.0 2.4 69.0 2.1 70.0 1.0 71.0 2.3 77.0 5.1 78.0 6.5 79.0 14.3 80.0 2.3 81.0 14.7 82.0 2.4 83.0 100.0 84.0 7.1 89.0 3.4 91.0 3.2 95.0 4.2 97.0 1.1 105.0 7.6 107.0 8.0 109.0 1.5 111.0 8.9 113.0 1.0 123.0 1.3 124.0 6.3 125.0 15.6 126.0 1.7 171.0 62.4 172.0 7.9 173.0 4.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H16 O2 S 0.031 g : 0.5 ml CDCl3 1-cyclohexyl-2-(methylsulfinyl)ethanone 
Assign. Shift(ppm)
A *1 3.892 B *1 3.850 C 2.701 D 2.484 E 1.927 F 1.799 G 1.690 J 1.33 K 1.20 ASSIGNED BY C-H COSY
Hz ppm Int.1566.41 3.920 59 1552.12 3.884 214 1541.87 3.859 291 1527.59 3.823 82 1079.59 2.702 1000 770.87 1.929 51 760.50 1.903 33 540.28 1.352 69 538.09 1.347 47 535.64 1.341 43 533.57 1.336 56 532.59 1.333 50 530.27 1.327 74 529.17 1.325 76 528.08 1.322 83 525.88 1.316 63 518.43 1.298 37 516.60 1.293 42 515.50 1.290 52 513.79 1.286 32 512.70 1.283 30
in CDCl3
