o-bis(phenylthiomethyl)benzene(105961-94-2) MS
Product Nameo-bis(phenylthiomethyl)benzene
CAS105961-94-2
Molecular FormulaC20H18S2
Molecular Weight322.48692
InChIInChI=1S/C20H18S2/c1-3-11-19(12-4-1)21-15-17-9-7-8-10-18(17)16-22-20-13-5-2-6-14-20/h1-14H,15-16H2
InChIKey LJUAXFBLMKUBNI-UHFFFAOYSA-N
SmilesC1(CSC2=CC=CC=C2)=CC=CC=C1CSC1=CC=CC=C1
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MassMS-IW-9131 o-bis(phenylthiomethyl)benzene C20H18S2 (Mass of molecular ion: 322)
Source Temperature: 190 °C Sample Temperature: 160 °C Direct, 75 eV
27.0 1.2 39.0 8.9 45.0 4.7 50.0 3.0 51.0 9.6 52.0 2.3 53.0 1.1 58.0 1.0 63.0 3.8 65.0 10.6 66.0 5.5 69.0 4.6 75.0 1.3 76.0 2.8 77.0 15.5 78.0 21.5 79.0 2.2 82.0 1.2 84.0 2.3 89.0 4.2 90.0 1.4 91.0 51.7 92.0 4.4 102.0 2.7 103.0 21.6 104.0 38.0 105.0 4.4 108.0 1.8 109.0 12.3 110.0 15.2 111.0 1.7 115.0 1.2 118.0 1.7 121.0 1.8 134.0 13.3 135.0 95.1 136.0 9.9 137.0 4.6 152.0 2.3 165.0 9.5 166.0 2.4 167.0 1.2 176.0 1.4 178.0 25.0 179.0 64.1 180.0 21.4 181.0 2.9 184.0 1.4 185.0 1.3 197.0 6.2 198.0 1.8 211.0 11.9 212.0 100.0 213.0 44.7 214.0 10.5 215.0 2.4 218.0 2.2 322.0 7.1 323.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C20 H18 S2 45 mg : 0.5 ml CDCl3 o-bis(phenylthiomethyl)benzene 
Assign. Shift(ppm)
A 7.290 B 7.24 C 7.19 D *1 7.18 E *1 7.143 F 4.220
Hz ppm Int.2920.04 7.307 154 2918.46 7.303 250 2917.60 7.301 91 2916.26 7.298 79 2912.96 7.289 149 2912.60 7.288 143 2911.50 7.286 358 2911.01 7.284 264 2910.28 7.283 354 2907.96 7.277 65 2901.73 7.261 130 2900.39 7.258 209 2898.32 7.253 78 2895.75 7.246 77 2894.29 7.243 215 2893.43 7.240 413 2891.72 7.236 141 2887.45 7.225 107 2886.11 7.222 167 2885.25 7.220 159 2883.42 7.215 84 2879.52 7.206 115 2877.93 7.202 215 2876.46 7.198 116 2875.12 7.195 89 2873.54 7.191 86 2870.85 7.184 229 2868.65 7.178 80 2868.04 7.177 80 2866.33 7.173 168 2865.60 7.171 190 2863.77 7.166 79 2862.30 7.163 89 2861.08 7.159 80 2857.67 7.151 202 2857.18 7.150 204 2854.61 7.143 92 2853.27 7.140 79 2851.93 7.137 102 2848.39 7.128 90 1686.65 4.221 1000
in CDCl3
