(pentylseleno)benzene(63017-66-3) MS
Product Name(pentylseleno)benzene
CAS63017-66-3
Molecular FormulaC11H16Se
Molecular Weight227.20474
InChIInChI=1S/C11H16Se/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKey GHZZLQPVZGFCRV-UHFFFAOYSA-N
SmilesC1([Se]CCCCC)=CC=CC=C1
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MassMS-IW-9694 (pentylseleno)benzene C11H16Se (Mass of molecular ion: 228)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 10.3 29.0 15.2 39.0 10.2 40.0 1.0 41.0 22.9 42.0 3.3 43.0 92.1 44.0 3.1 50.0 3.9 51.0 11.8 52.0 1.3 53.0 1.2 55.0 7.9 63.0 1.1 65.0 4.5 69.0 3.8 70.0 1.2 71.0 12.0 74.0 1.1 75.0 1.5 76.0 2.1 77.0 21.8 78.0 41.3 79.0 3.0 89.0 1.1 91.0 12.0 92.0 1.0 93.0 4.2 95.0 1.0 104.0 1.1 105.0 1.5 107.0 1.1 115.0 1.4 117.0 2.8 152.0 2.1 153.0 3.0 154.0 21.5 155.0 23.3 156.0 49.8 157.0 17.3 158.0 100.0 159.0 9.1 160.0 18.0 161.0 1.2 169.0 1.4 171.0 2.4 183.0 1.0 185.0 1.5 224.0 8.7 225.0 8.2 226.0 22.9 227.0 3.0 228.0 46.1 229.0 5.7 230.0 8.6 231.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H16 Se 57 mg : 0.5 ml CDCl3 (pentylseleno)benzene 
Assign. Shift(ppm)
A 7.477 B 7.23 C 2.900 D 1.702 E 1.38 F 1.31 G 0.879
Hz ppm Int.2993.41 7.491 364 2992.55 7.488 188 2991.58 7.486 332 2989.50 7.481 153 2987.06 7.475 209 2985.96 7.472 267 2985.23 7.470 459 2983.76 7.466 427 2904.17 7.267 131 2902.59 7.263 87 2901.37 7.260 153 2899.78 7.256 100 2898.32 7.253 89 2897.58 7.251 78 2895.87 7.247 348 2895.26 7.245 385 2893.80 7.241 211 2892.33 7.238 160 2889.77 7.231 237 2888.55 7.228 402 2888.06 7.227 436 2886.72 7.224 413 2885.13 7.220 237 2883.18 7.215 103 2880.74 7.209 163 2879.76 7.206 145 1166.63 2.920 414 1159.30 2.901 495 1151.61 2.882 433 687.99 1.722 152 686.89 1.719 131 680.18 1.702 256 672.85 1.684 198 665.16 1.665 95 559.69 1.401 132 556.40 1.393 118 552.12 1.382 166 550.66 1.378 159 548.34 1.373 111 545.65 1.366 104 544.31 1.362 155 543.33 1.360 145 541.26 1.355 113 539.18 1.350 94 537.23 1.345 123 533.45 1.335 136 532.47 1.333 161 526.49 1.318 164 525.27 1.315 199 521.24 1.305 84 519.41 1.300 135 518.31 1.297 151 510.38 1.278 91 357.79 0.896 577 350.59 0.878 1000 343.38 0.860 400
in CDCl3
