Busulfan(55-98-1) ¹³C NMR

Product NameBusulfan

CAS 55-98-1

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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Mass

MS-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

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