Busulfan(55-98-1) 1H NMR
Molecular FormulaC6H14O6S2
Molecular Weight246.3
InChIInChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
InChIKey COVZYZSDYWQREU-UHFFFAOYSA-N
SmilesC(OS(C)(=O)=O)CCCOS(C)(=O)=O
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MassMS-NW-1195 tetramethylene bis(methanesulfonate) C6H14O6S2 (Mass of molecular ion: 246)
Source Temperature: 210 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 31.0 18.0 2.3 26.0 1.0 27.0 9.8 28.0 9.2 29.0 7.4 31.0 4.5 32.0 1.9 33.0 1.0 39.0 8.2 40.0 2.5 41.0 29.3 42.0 45.9 43.0 30.6 44.0 2.8 45.0 6.4 48.0 1.8 53.0 1.9 54.0 51.4 55.0 49.7 56.0 2.8 57.0 2.1 58.0 1.2 59.0 2.6 63.0 2.9 64.0 1.9 65.0 4.9 71.0 100.0 72.0 5.3 73.0 1.7 79.0 89.0 80.0 5.7 81.0 5.4 97.0 17.7 109.0 15.5 111.0 22.2 113.0 1.2 122.0 8.5 137.0 2.1 175.0 25.8 176.0 1.0 177.0 2.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H14 O6 S2 0.045 g : 0.5 ml CDCl3 tetramethylene bis(methanesulfonate) 
Assign. Shift(ppm)
A 4.29 B 3.028 C 1.92
Hz ppm Int.390.00 4.355 33 386.50 4.316 39 385.31 4.303 42 384.25 4.291 100 382.13 4.267 42 379.31 4.236 32 378.44 4.226 36 271.19 3.029 1000 177.44 1.982 38 177.00 1.977 31 174.94 1.954 42 174.63 1.950 42 174.06 1.944 42 173.06 1.933 40 171.69 1.918 102 170.19 1.901 37 168.63 1.883 41
in CDCl3
KBr disc
nujol mull
