Ethyl 1,3-dithiane-2-carboxylate(20462-00-4) MS
Product NameEthyl 1,3-dithiane-2-carboxylate
CAS20462-00-4
Molecular FormulaC7H12O2S2
Molecular Weight192.3
InChIInChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
InChIKey ANEDZEVDORCLPM-UHFFFAOYSA-N
SmilesS1CCCSC1C(OCC)=O
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MassMS-NW-6421 ethyl 1,3-dithiane-2-carboxylate C7H12O2S2 (Mass of molecular ion: 192)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.0 27.0 5.5 28.0 1.7 29.0 10.7 39.0 3.6 41.0 10.7 42.0 1.3 43.0 1.0 45.0 20.0 46.0 5.9 47.0 3.9 59.0 3.0 71.0 1.0 73.0 4.9 74.0 1.9 75.0 6.6 77.0 2.1 85.0 4.2 91.0 4.2 119.0 100.0 120.0 6.4 121.0 9.1 192.0 13.5 193.0 1.4 194.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H12 O2 S2 0.05 ml : 0.5 ml CDCl3 ethyl 1,3-dithiane-2-carboxylate 
Assign. Shift(ppm)
A 4.233 B 4.175 C 3.401 D 2.603 E 2.133 F 2.036 G 1.312
Hz ppm Int.1702.51 4.261 163 1695.31 4.242 470 1688.23 4.225 503 1681.15 4.207 178 1668.58 4.176 251 1372.44 3.435 95 1370.00 3.429 92 1369.51 3.427 94 1361.21 3.407 104 1358.64 3.400 192 1355.83 3.393 111 1347.41 3.372 113 1344.60 3.365 108 1052.12 2.633 82 1051.39 2.631 96 1049.07 2.625 93 1048.34 2.624 106 1046.26 2.618 98 1045.65 2.617 110 1043.21 2.611 95 1042.60 2.609 107 1037.84 2.597 96 1037.23 2.596 78 1034.79 2.590 100 1034.06 2.588 83 1032.10 2.583 106 1031.49 2.581 85 1029.05 2.575 98 862.30 2.158 34 861.33 2.156 33 856.81 2.144 31 855.83 2.142 31 854.00 2.137 41 853.03 2.135 42 851.20 2.130 50 850.22 2.128 50 848.27 2.123 64 847.29 2.121 62 845.46 2.116 49 844.48 2.114 47 842.53 2.109 34 841.55 2.106 32 833.25 2.085 30 830.20 2.078 54 822.02 2.057 49 819.09 2.050 107 816.04 2.042 70 807.86 2.022 68 804.93 2.015 71 531.62 1.331 503 524.54 1.313 1000 517.46 1.295 505
in CDCl3
liquid film
