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505-23-7

1,3-二噻烷(505-23-7)质谱(MS)

产品名称:1,3-二噻烷

CAS:505-23-7

分子式:C4H8S2

分子量: 120.24

InChI:InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2

InChIKey: WQADWIOXOXRPLN-UHFFFAOYSA-N

Smiles:S1CCCSC1

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    Mass

    MS-NW-7263          
    1,3-dithiane
    C4H8S2              (Mass of molecular ion:    120)
    

       Source Temperature: 220 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          26.0       1.4
          27.0       6.8
          29.0       1.6
          32.0       1.0
          38.0       1.7
          39.0      13.3
          40.0       1.7
          41.0      38.3
          42.0       2.5
          44.0       3.1
          45.0      56.0
          46.0      64.6
          47.0      15.4
          48.0       3.5
          53.0       1.8
          55.0      10.4
          58.0       3.6
          59.0       7.7
          60.0       8.1
          61.0      12.6
          64.0       7.0
          69.0       1.3
          71.0       3.3
          72.0       4.6
          73.0      35.1
          74.0      41.4
          75.0       5.4
          76.0       2.2
          77.0       2.2
          78.0      13.1
          79.0       2.9
          80.0       1.5
          85.0       3.7
          86.0       3.8
          87.0      17.8
          88.0       1.1
          91.0       1.3
          92.0       5.2
         105.0       6.3
         119.0       4.6
         120.0     100.0
         121.0       6.5
         122.0       9.3
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C4 H8 S2 0.039 g : 0.5 ml CDCl3
    1,3-dithiane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.786 B 2.830 C 2.077

         Hz     ppm     Int.
    

       1513.31   3.787   1000
       1136.60   2.844    754
       1134.16   2.838    382
       1131.23   2.831    766
       1128.30   2.824    397
       1125.37   2.816    794
        841.06   2.105    160
        838.50   2.099    126
        835.45   2.091    228
        833.98   2.087    171
        832.89   2.085    174
        829.96   2.077    455
        826.78   2.069    167
        826.17   2.068    163
        824.34   2.063    205
        821.53   2.056    121
        818.73   2.049    142
    

in CDCl3

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KBr disc

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nujol mull

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