S-Butyrylthiocholine Iodide(1866-16-6) ¹³C NMR

Product NameS-Butyrylthiocholine Iodide

CAS 1866-16-6

Molecular FormulaC9H20INOS

Molecular Weight317.23

InChIInChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1

InChIKey WEQAAFZDJROSBF-UHFFFAOYSA-M

SmilesC(CSC(=O)CCC)[N+](C)(C)C.[I-]

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S-Butyrylthiocholine Iodide(1866-16-6) <sup>13</sup>C NMR
Mass

MS-NW-7439          
S-butyrylthiocholine iodide
C9H20INOS           (Mass of molecular ion:    317)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      15.0       2.4
      18.0       2.5
      27.0       2.5
      30.0       1.6
      41.0       2.6
      42.0       5.3
      43.0       5.8
      44.0       3.0
      56.0       1.8
      57.0       1.7
      58.0     100.0
      59.0       3.9
      70.0       1.0
      71.0       7.3
      72.0       2.6
     104.0       1.0
     127.0       6.4
     141.0       3.0
     142.0      20.8

400 MHz in DMSO-d6

S-Butyrylthiocholine Iodide(1866-16-6) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₉ H₂₀ I N O S	0.041 g : 0.5 ml DMSO-d₆
S-butyrylthiocholine iodide

    Assign.     Shift(ppm)

      A             3.436
      B             3.256
      C             3.162
      D             2.639
      E             1.608
      F             0.904

     Hz     ppm     Int.

   1382.20   3.459     39
   1376.59   3.445     39
   1375.00   3.441     45
   1374.02   3.439     44
   1370.48   3.430     39
   1365.84   3.418     70
   1312.38   3.284     67
   1307.74   3.273     37
   1303.71   3.263     44
   1303.34   3.262     44
   1301.64   3.257     37
   1296.02   3.243     38
   1263.92   3.163   1000
   1062.13   2.658     96
   1054.93   2.640    193
   1047.73   2.622    103
    653.69   1.636     57
    646.36   1.618    115
    639.04   1.599    113
    631.71   1.581     59
    368.53   0.923    179
    361.21   0.904    361
    353.76   0.886    161

in DMSO-d6