TRIMETHYLENE SULFIDE(287-27-4) MS
Product NameTRIMETHYLENE SULFIDE
CAS287-27-4
Molecular FormulaC3H6S
Molecular Weight74.14
InChIInChI=1S/C3H6S/c1-2-4-3-1/h1-3H2
InChIKey XSROQCDVUIHRSI-UHFFFAOYSA-N
SmilesS1CCC1
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MassMS-NW-0986 thietane C3H6S (Mass of molecular ion: 74)
Source Temperature: 240 °C Sample Temperature: 130 °C Reservoir, 75 eV
26.0 2.2 27.0 4.9 28.0 2.1 38.0 1.5 39.0 8.6 40.0 1.0 41.0 10.8 43.0 1.3 44.0 1.2 45.0 20.6 46.0 100.0 47.0 6.5 48.0 4.6 58.0 1.8 59.0 2.1 69.0 1.3 71.0 1.7 73.0 3.1 74.0 63.5 75.0 2.7 76.0 3.3
parameter neat
90 MHz in CDCl3
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1H NMR 300 MHz C3 H6 S neat thietane 
Parameter ppm Hz
D(A) 3.214 D(B) 2.943 J(A,A') -8.70 J(A,A'') 1.20 J(A,A''') -0.20 J(A,B) 8.93 J(A,B') 6.27 J(A',A'') -0.20 J(A',A''') 1.20 J(A',B) 6.27 J(A',B') 8.93 J(A'',A''') -8.70 J(A'',B) 8.93 J(A'',B') 6.27 J(A''',B) 6.27 J(A''',B') 8.93 J(B,B') -11.73 LOZAC'H,R. & BRAILLON,B. J.CHIM.PHYS. 67, 340 (1970)
Hz ppm Int.972.40 3.241 360 971.72 3.239 379 964.60 3.215 1000 961.17 3.204 52 960.37 3.201 55 959.71 3.199 55 957.32 3.191 587 956.84 3.189 577 897.84 2.993 94 896.57 2.989 91 893.29 2.978 32 890.20 2.967 258 888.61 2.962 142 886.89 2.956 41 885.65 2.952 27 882.15 2.940 286 878.66 2.929 31 875.63 2.919 135 874.28 2.914 172 873.10 2.910 66 871.44 2.905 14 867.75 2.892 46 866.43 2.888 44
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1H NMR 89.56 MHz C3 H6 S 0.02 ml : 0.5 ml CDCl3 thietane Assign. Shift(ppm)
A 3.234 B 2.972
Hz ppm Int.303.25 3.386 78 300.44 3.355 129 299.38 3.343 148 297.94 3.327 208 297.38 3.321 228 296.31 3.309 161 293.50 3.278 133 292.94 3.271 114 291.00 3.250 1000 290.38 3.243 364 289.56 3.234 217 288.94 3.227 161 288.25 3.219 93 285.13 3.184 727 283.94 3.171 275 283.00 3.160 274 281.94 3.149 141 276.94 3.093 211 274.56 3.066 199 272.81 3.047 110 272.25 3.040 77 270.31 3.019 341 268.88 3.003 179 268.00 2.993 76 264.94 2.959 127 264.13 2.950 224 263.25 2.940 240 260.88 2.913 178 260.13 2.905 80 257.00 2.870 139 254.25 2.839 109
in CDCl3
liquid film
