10047-28-6

巰基乙酸丁酯(10047-28-6)質(zhì)譜(MS)

產(chǎn)品名稱:巰基乙酸丁酯

CAS:10047-28-6

分子式:C6H12O2S

分子量: 148.22

InChI:InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3

InChIKey: SKGVGRLWZVRZDC-UHFFFAOYSA-N

Smiles:C(OCCCC)(=O)CS

Mass

MS-NW-1208          
butyl mercaptoacetate
C6H12O2S            (Mass of molecular ion:    148)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       2.2
      15.0       2.5
      18.0       3.0
      26.0       2.5
      27.0      23.5
      28.0       6.7
      29.0      99.6
      30.0       2.3
      31.0       6.9
      39.0      12.5
      40.0       1.8
      41.0      93.4
      42.0      13.5
      43.0       9.3
      44.0       2.2
      45.0      11.6
      46.0      15.1
      47.0      56.8
      48.0       3.0
      49.0       2.6
      53.0       1.4
      55.0      16.1
      56.0     100.0
      57.0      95.8
      58.0       4.0
      61.0       1.2
      64.0       1.4
      71.0       1.5
      73.0       1.7
      74.0      20.3
      75.0      21.4
      76.0       1.7
      77.0       1.6
      89.0      14.4
      91.0       1.1
      92.0      29.4
      93.0      12.3
      94.0       1.7
     101.0       2.2
     105.0       2.1
     119.0       2.9
     148.0       9.9
     149.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₂ S	0.04 ml : 0.5 ml CDCl₃
butyl mercaptoacetate

    Assign.     Shift(ppm)

      A             4.14
      B             3.254
      C             2.006
      D             1.63
      E             1.40
      F             0.95

     Hz     ppm     Int.

    377.69   4.218    231
    371.19   4.145    604
    366.69   4.095     33
    364.75   4.073    323
    296.06   3.306    796
    287.81   3.214   1000
    187.31   2.092    405
    179.38   2.003    447
    178.81   1.997    341
    170.88   1.908    309
    160.75   1.795     35
    156.88   1.752     40
    155.94   1.742     48
    154.38   1.724     80
    152.06   1.698     65
    150.38   1.680     47
    147.81   1.651    161
    145.63   1.627    112
    141.19   1.577    191
    140.13   1.565    138
    138.81   1.550    129
    136.19   1.521    117
    135.00   1.508    171
    132.19   1.476     40
    130.56   1.458     91
    128.94   1.440    128
    127.25   1.421    137
    123.44   1.379    104
    120.56   1.347    122
    118.75   1.326     62
    117.25   1.310     51
    114.00   1.273    111
    112.75   1.259     59
    107.44   1.200     51
     91.94   1.027    184
     90.88   1.015    307
     90.19   1.008    293
     87.69   0.980     55
     86.38   0.965     41
     84.44   0.943    664
     83.06   0.928    231
     78.13   0.873    105
     77.00   0.860    145
     75.06   0.839     67

in CDCl3