4107-62-4

3-Cyanopropionic acid methyl ester(4107-62-4) MS

Product Name3-Cyanopropionic acid methyl ester

CAS 4107-62-4

Molecular FormulaC5H7NO2

Molecular Weight113.11

InChIInChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3

InChIKey BPSKURPOKFSLHJ-UHFFFAOYSA-N

SmilesC(OC)(=O)CCC#N

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3-Cyanopropionic acid methyl ester(4107-62-4) MS
Mass

MS-NW-4210          
methyl 3-cyanopropionate
C5H7NO2             (Mass of molecular ion:    113)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       2.2
      15.0      26.1
      26.0       8.0
      27.0      14.7
      28.0      21.5
      29.0       5.7
      30.0       1.1
      31.0       3.6
      39.0       1.1
      40.0       1.5
      41.0       2.5
      42.0       7.8
      43.0       1.3
      45.0       1.7
      51.0       3.0
      52.0       8.9
      53.0       7.1
      54.0      93.6
      55.0      17.5
      56.0       1.4
      59.0      32.9
      68.0      35.2
      69.0       1.7
      80.0       1.5
      81.0       2.8
      82.0     100.0
      83.0      10.4
      84.0       1.7
      85.0       2.0
     113.0       2.4

90 MHz in CDCl3

3-Cyanopropionic acid methyl ester(4107-62-4) MS

¹H NMR	89.56 MHz
C₅ H₇ N O₂	0.02 ml : 0.5 ml CDCl₃
methyl 3-cyanopropionate

    Assign.     Shift(ppm)

      A             3.749
      B             2.68

     Hz     ppm     Int.

    335.75   3.749   1000
    334.13   3.731     37
    241.50   2.697    103
    239.94   2.680    663
    238.94   2.668    154
    238.38   2.662    157
    237.88   2.657    126

in CDCl3