THIOCHROMAN-4-ONE(3528-17-4) Raman
Product NameTHIOCHROMAN-4-ONE
CAS3528-17-4
Molecular FormulaC9H8OS
Molecular Weight164.22
InChIInChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
InChIKey CVQSWZMJOGOPAV-UHFFFAOYSA-N
SmilesC1SC2=CC=CC=C2C(=O)C1
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MassMS-NW-5572 thiochroman-4-one C9H8OS (Mass of molecular ion: 164)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 2.7 28.0 1.7 38.0 1.3 39.0 3.3 45.0 2.5 50.0 3.4 51.0 2.3 55.0 1.1 58.0 3.3 62.0 1.4 63.0 4.2 64.0 1.1 65.0 2.0 69.0 10.3 74.0 1.6 75.0 1.5 76.0 2.6 77.0 1.6 81.0 1.3 82.0 5.1 91.0 2.3 92.0 2.7 108.0 30.4 109.0 3.5 110.0 1.6 134.0 1.6 136.0 100.0 137.0 8.8 138.0 5.0 164.0 51.4 165.0 5.5 166.0 2.7
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C9 H8 O S 0.05 ml : 0.5 ml CDCl3 thiochroman-4-one 
Assign. Shift(ppm)
A 8.066 B 7.332 C 7.233 D 7.135 E 3.202 F 2.941 J(A,B)=1.6HZ, J(A,C)=0.4HZ, J(A,D)=7.9HZ, J(B,C)=8.0HZ, J(B,D)=7.2HZ, J(C,D)=1.3HZ 90MHZ : HSP-03-799
Hz ppm Int.3228.64 8.079 394 3227.05 8.075 429 3223.27 8.066 38 3220.70 8.059 420 3219.48 8.056 445 3219.12 8.055 461 2939.70 7.356 238 2938.11 7.352 253 2934.69 7.344 31 2932.50 7.338 305 2931.64 7.336 390 2931.03 7.334 365 2930.18 7.332 413 2927.12 7.325 42 2924.56 7.318 411 2922.97 7.314 431 2895.26 7.245 424 2894.90 7.244 478 2893.92 7.242 557 2893.55 7.241 558 2890.01 7.232 40 2889.53 7.231 40 2886.72 7.224 361 2885.99 7.222 387 2885.62 7.221 388 2859.38 7.155 362 2858.03 7.152 371 2854.37 7.143 44 2852.17 7.137 342 2851.32 7.135 475 2850.22 7.132 427 2846.56 7.123 37 2844.24 7.117 308 2843.02 7.114 311 1292.36 3.234 33 1286.13 3.219 717 1284.67 3.215 251 1281.13 3.206 495 1280.15 3.204 615 1279.54 3.202 660 1277.83 3.198 535 1274.41 3.189 260 1273.19 3.186 999 1186.89 2.970 37 1181.03 2.956 1000 1179.81 2.953 346 1176.39 2.944 498 1174.68 2.940 611 1174.07 2.938 654 1172.97 2.935 572 1169.68 2.927 209 1167.97 2.923 732
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1H NMR 89.56 MHz C9 H8 O S 0.04 ml : 0.5 ml CDCl3 thiochroman-4-one Assign. Shift(ppm)
A 8.076 B 7.34 C 7.25 D 7.14 E 3.203 F 2.959
Hz ppm Int.728.75 8.138 330 727.88 8.128 336 727.13 8.119 398 726.19 8.109 390 721.19 8.053 359 720.38 8.044 371 719.50 8.034 448 718.69 8.025 439 667.69 7.456 106 666.00 7.437 125 661.44 7.386 126 659.81 7.368 376 658.13 7.349 423 655.31 7.317 127 653.56 7.298 846 652.94 7.291 407 651.88 7.279 1000 650.63 7.265 998 649.81 7.256 857 646.81 7.223 766 645.81 7.211 71 645.06 7.203 400 644.56 7.197 363 644.19 7.193 318 642.75 7.177 73 641.94 7.168 75 640.56 7.153 249 639.25 7.138 516 638.31 7.128 267 637.00 7.113 327 633.00 7.068 267 630.75 7.043 227 295.94 3.305 295 294.13 3.285 347 293.13 3.274 148 290.63 3.246 371 289.81 3.236 460 288.19 3.218 483 286.38 3.198 579 282.94 3.160 946 281.56 3.144 907 270.50 3.021 890 269.13 3.006 990 265.69 2.967 567 263.88 2.947 488 262.19 2.928 464 261.44 2.920 392 258.94 2.892 143 257.94 2.881 358 256.13 2.860 315
in CDCl3
liquid film
