3-ALLYLRHODANINE(1457-47-2) MS
Product Name3-ALLYLRHODANINE
CAS1457-47-2
Molecular FormulaC6H7NOS2
Molecular Weight173.26
InChIInChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
InChIKey GYGUTBCTEJBRAN-UHFFFAOYSA-N
SmilesS1CC(=O)N(CC=C)C1=S
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MassMS2015-05283CW 3-allyl-2-thioxo-4-thiazolidinone C6H7NOS2 (Mass of molecular ion: 173)
Source Temperature: 240 °C Sample Temperature: 25 °C Direct, 70 eV
18.0 1.1 27.0 1.3 28.0 1.8 38.0 1.4 39.0 15.3 40.0 1.7 41.0 23.5 42.0 3.5 45.0 8.0 46.0 9.5 47.0 1.5 54.0 2.7 55.0 5.8 58.0 1.4 59.0 5.6 60.0 1.9 64.0 2.2 67.0 2.7 68.0 1.8 70.0 1.2 71.0 3.7 72.0 18.2 73.0 4.9 74.0 2.1 76.0 3.2 77.0 2.3 78.0 1.0 81.0 1.4 85.0 2.0 86.0 6.5 90.0 1.2 98.0 50.6 99.0 16.2 100.0 6.6 101.0 1.0 103.0 1.0 104.0 1.4 130.0 7.5 131.0 20.6 132.0 2.2 133.0 2.0 144.0 1.3 145.0 15.2 146.0 1.3 147.0 1.4 158.0 100.0 159.0 7.4 160.0 9.2 172.0 2.6 173.0 67.9 174.0 6.1 175.0 6.4
in DMSO-d6
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H7 N O S2 0.038 g : 0.5 ml CDCl3 3-allyl-2-thioxo-4-thiazolidinone 
Assign. Shift(ppm)
A 5.803 B 5.280 C 5.244 D 4.604 E 4.007
Hz ppm Int.2339.72 5.855 31 2333.74 5.840 62 2329.59 5.830 35 2327.88 5.825 36 2323.61 5.815 79 2322.63 5.812 45 2317.63 5.800 40 2316.65 5.797 86 2312.38 5.787 41 2310.79 5.783 40 2306.40 5.772 79 2300.54 5.757 42 2120.97 5.308 46 2119.51 5.304 104 2118.29 5.301 111 2116.82 5.297 52 2103.76 5.265 43 2102.29 5.261 109 2101.93 5.260 90 2101.20 5.258 135 2100.71 5.257 178 2099.61 5.254 149 2098.39 5.251 51 2091.67 5.234 45 2090.58 5.232 111 2089.36 5.228 116 2088.13 5.225 44 1844.24 4.615 153 1842.90 4.612 219 1841.43 4.608 152 1839.84 4.604 30 1838.26 4.600 152 1836.91 4.597 212 1835.57 4.593 148 1604.49 4.015 32 1601.56 4.008 1000
in CDCl3
in DMSO-d6
KBr disk
Nujol
