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Thiobenzoic acid S-amino ester(25740-80-1) 1H NMR
Product NameThiobenzoic acid S-amino ester
CAS25740-80-1
Molecular FormulaC7H7NOS
Molecular Weight153.2
InChIInChI=1S/C7H7NOS/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,8H2
InChIKey NEQRDYYMIIIVPW-UHFFFAOYSA-N
SmilesC1(C(SN)=O)=CC=CC=C1
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MassMS-NW-7308 S-benzoyl(thiohydroxylamine) C7H7NOS (Mass of molecular ion: 153)
Source Temperature: 220 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 1.4 38.0 1.4 39.0 2.0 48.0 2.6 50.0 7.7 51.0 19.4 52.0 1.3 65.0 1.0 74.0 2.5 75.0 1.7 76.0 2.4 77.0 63.5 78.0 5.1 105.0 100.0 106.0 7.8 109.0 1.1 121.0 4.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H7 N O S 0.020 g : 0.5 ml CDCl3 S-benzoyl(thiohydroxylamine) 
Assign. Shift(ppm)
A 7.873 B 7.601 C 7.473 D 2.78
Hz ppm Int.3152.95 7.890 151 3151.25 7.886 769 3150.63 7.884 538 3149.90 7.882 876 3149.29 7.881 369 3148.80 7.879 328 3148.32 7.878 287 3144.90 7.870 290 3142.82 7.864 1000 3141.48 7.861 915 3140.63 7.859 208 3047.24 7.625 141 3045.90 7.622 261 3044.68 7.619 144 3043.46 7.616 35 3042.48 7.613 37 3042.11 7.612 37 3040.41 7.608 176 3039.18 7.605 269 3038.45 7.603 500 3037.72 7.601 223 3036.62 7.599 188 3034.91 7.594 33 3032.35 7.588 247 3031.01 7.585 434 3029.66 7.581 209 3004.88 7.519 32 3004.27 7.518 33 3002.69 7.514 36 3002.32 7.513 36 3001.71 7.511 38 3000.85 7.509 40 3000.49 7.508 41 2999.76 7.506 44 2996.34 7.498 178 2995.12 7.495 553 2994.63 7.494 673 2993.04 7.490 305 2987.79 7.477 531 2986.69 7.474 869 2985.35 7.470 448 2983.89 7.467 136 2981.08 7.460 225 2979.37 7.455 532 2978.76 7.454 407 2977.66 7.451 379 1111.08 2.781 303
in CDCl3
