Acetylcholine chloride(60-31-1) IR1

Product NameAcetylcholine chloride

CAS 60-31-1

Molecular FormulaC7H16ClNO2

Molecular Weight181.66

InChIInChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1

InChIKey JUGOREOARAHOCO-UHFFFAOYSA-M

SmilesO(C(C)=O)CC[N+](C)(C)C.[Cl-]

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Mass

MS-NW-4870          
acetylcholine chloride
C7H16ClNO2          (Mass of molecular ion:    181)

   Source Temperature: 230 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       7.7
      18.0       1.5
      27.0       1.8
      28.0       2.6
      29.0       1.5
      30.0       4.1
      41.0       1.5
      42.0      13.7
      43.0      14.5
      44.0       4.3
      45.0       1.2
      47.0       1.4
      49.0       1.6
      50.0      16.3
      52.0       5.2
      56.0       5.1
      57.0       2.6
      58.0     100.0
      59.0       4.3
      70.0       1.8
      71.0      10.2
      72.0       3.2
      87.0       1.4
      88.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₆ Cl N O₂	0.046 g : 0.5 ml CDCl₃
acetylcholine chloride

    Assign.     Shift(ppm)

      A             4.60
      B             4.17
      C             3.562
      D             2.128

     Hz     ppm     Int.

    416.06   4.646     33
    412.56   4.607     45
    411.88   4.599     45
    410.81   4.587     44
    409.06   4.568     49
    408.38   4.560     50
    407.88   4.555     49
    377.31   4.213     63
    375.38   4.192     53
    372.63   4.161     51
    372.44   4.159     51
    370.94   4.142     48
    368.13   4.111     40
    319.00   3.562   1000
    190.56   2.128    789

in CDCl3