Thioxanthen-9-one(492-22-8) MS
Product NameThioxanthen-9-one
CAS492-22-8
Molecular FormulaC13H8OS
Molecular Weight212.27
InChIInChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKey YRHRIQCWCFGUEQ-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C=CC=C2)SC2=C1C=CC=C2
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MassMS-NW-6865 thioxanthen-9-one C13H8OS (Mass of molecular ion: 212)
Source Temperature: 200 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.0 39.0 1.6 45.0 1.1 50.0 2.6 51.0 1.1 58.0 1.0 62.0 1.2 63.0 3.0 69.0 5.5 74.0 1.9 75.0 2.0 76.0 2.0 79.0 5.3 82.0 2.2 89.0 1.0 91.0 2.5 91.5 1.1 92.0 7.9 92.5 1.1 93.0 1.1 106.0 2.9 108.0 4.0 113.0 1.1 114.0 1.1 115.0 1.0 138.0 1.2 139.0 11.3 140.0 2.1 151.0 1.6 152.0 6.4 158.0 1.4 182.0 1.5 183.0 5.1 184.0 39.5 185.0 5.8 186.0 2.2 211.0 1.2 212.0 100.0 213.0 15.1 214.0 5.8
parameter in CDCl3
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1H NMR 300 MHz C13 H8 O S in CDCl3 thioxanthen-9-one 
Parameter ppm Hz
D(A) 7.57 D(B) 7.61 D(C) 7.45 D(D) 8.61 J(A,B) 7.9 J(A,C) 1.1 J(A,D) 0.3 J(B,C) 7.1 J(B,D) 1.8 J(C,D) 8.0 SHARPLESS,N.E. ET AL. ORG.MAGN.RESON. 6, 115 (1974)
Hz ppm Int.2587.88 8.626 601 2586.21 8.621 594 2579.75 8.599 582 2578.42 8.595 581 2292.56 7.642 182 2290.83 7.636 174 2285.95 7.620 225 2284.65 7.615 568 2282.94 7.610 517 2278.09 7.594 730 2276.42 7.588 770 2274.52 7.582 886 2273.05 7.577 1000 2266.72 7.556 345 2265.21 7.551 207 2253.98 7.513 13 2242.77 7.476 476 2241.16 7.471 430 2236.17 7.454 383 2234.72 7.449 701 2233.11 7.444 426 2228.31 7.428 337 2226.60 7.422 319
in DMSO-d6 at 60C
KBr disc
nujol mull
