N-Acetyl-L-cysteine(616-91-1) ¹H NMR

Product NameN-Acetyl-L-cysteine

CAS 616-91-1

Molecular FormulaC5H9NO3S

Molecular Weight163.19

InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

InChIKey PWKSKIMOESPYIA-BYPYZUCNSA-N

SmilesC(O)(=O)[C@H](CS)NC(C)=O

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Mass

MS-NW-2509          
N-acetyl-L-cysteine
C5H9NO3S            (Mass of molecular ion:    163)

   Source Temperature: 190 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       7.2
      18.0       2.7
      27.0       2.5
      28.0       9.9
      29.0       1.0
      30.0       3.6
      41.0       2.3
      42.0       8.3
      43.0      83.6
      44.0       9.5
      45.0       4.0
      46.0       2.5
      47.0       5.0
      48.0       1.2
      57.0       6.9
      58.0       3.1
      59.0      13.0
      60.0     100.0
      61.0       2.7
      70.0       2.9
      71.0       1.7
      74.0      31.8
      75.0       5.9
      76.0      26.1
      78.0       1.1
      84.0       1.8
      85.0       2.9
      86.0       7.8
      87.0       2.9
      88.0       2.9
      99.0       8.7
     100.0       8.5
     101.0       1.0
     117.0       2.1
     118.0       3.3
     121.0       1.5
     130.0       1.0
     163.0       2.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₉ N O₃ S	0.039 g : 0.5 ml DMSO-d₆
N-acetyl-L-cysteine

    Assign.     Shift(ppm)

      A            13.
      B             8.19
      C             4.385
      D     *1      2.84
      E     *1      2.74
      F             2.432
      G             1.885
     
     J(B,C)=7.9HZ

     Hz     ppm     Int.

   3277.49   8.201     67
   3269.58   8.182     69
   1762.89   4.412     39
   1758.19   4.400     47
   1755.63   4.393     72
   1750.50   4.381     72
   1747.72   4.374     54
   1743.02   4.362     42
   1144.49   2.864     21
   1131.03   2.831     38
   1100.47   2.754     33
   1094.06   2.738     29
    971.84   2.432     27
    753.45   1.886   1000

KBr disc