111-17-1

硫代二丙酸(111-17-1)质谱(MS)

产品名称:硫代二丙酸

CAS:111-17-1

分子式:C6H10O4S

分子量: 178.21

InChI:InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChIKey: ODJQKYXPKWQWNK-UHFFFAOYSA-N

Smiles:S(CCC(O)=O)CCC(O)=O

Mass

MS-IW-3890          
3,3'-thiodipropionic acid
C6H10O4S            (Mass of molecular ion:    178)

   Source Temperature: 170 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      17.0       1.1
      18.0       5.2
      26.0       5.5
      27.0      40.7
      28.0      26.3
      29.0      16.3
      30.0       2.1
      31.0       4.8
      33.0       1.2
      34.0       2.5
      35.0      10.9
      41.0       1.1
      42.0       5.0
      43.0      17.5
      44.0       7.1
      45.0      66.1
      46.0      12.9
      47.0      21.6
      48.0       1.1
      49.0       1.1
      53.0       1.4
      54.0       1.1
      55.0      28.1
      56.0       9.0
      57.0       2.9
      58.0      13.6
      59.0      29.5
      60.0      35.6
      61.0      35.8
      62.0       2.9
      63.0      11.8
      71.0       5.0
      72.0       5.8
      73.0      39.6
      74.0      24.0
      75.0       2.9
      76.0       1.6
      77.0      17.8
      85.0       1.4
      86.0       5.8
      87.0      94.5
      88.0      18.8
      89.0      74.0
      90.0       4.2
      91.0       6.3
     100.0       1.6
     101.0       2.2
     103.0       1.1
     104.0      23.9
     105.0      47.4
     106.0      10.4
     107.0       2.6
     114.0      75.3
     115.0       5.9
     116.0       3.8
     118.0       1.2
     119.0      14.7
     120.0       1.0
     132.0      82.1
     133.0       7.7
     134.0       4.5
     142.0       7.0
     143.0       2.1
     160.0       1.4
     178.0     100.0
     179.0       7.7
     180.0       5.6

400 MHz in DMSO-d6

90 MHz in D2O

¹H NMR	399.65 MHz
C₆ H₁₀ O₄ S	0.036 g : 0.5 ml DMSO-d₆
3,3'-thiodipropionic acid

    Assign.     Shift(ppm)

      A            12.
      B             2.683
      C             2.502

     Hz     ppm     Int.

   1080.13   2.703    427
   1072.99   2.685   1000
   1065.85   2.667    616
   1005.22   2.516    978
   1001.37   2.506    350
    998.44   2.499    998
    991.11   2.480    420

¹H NMR	89.56 MHz
C₆ H₁₀ O₄ S	0.040 g : 0.5 ml D₂O
3,3'-thiodipropionic acid

    Assign.     Shift(ppm)

      B             2.81
      C             2.71
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    259.56   2.899    174
    253.13   2.827    558
    248.75   2.778    776
    245.25   2.739    953
    241.38   2.696   1000
    235.13   2.626    238

in DMSO-d6

in D2O