Piperonylonitrile(4421-09-4) MS

Product NamePiperonylonitrile

CAS 4421-09-4

Molecular FormulaC8H5NO2

Molecular Weight147.13

InChIInChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2

InChIKey PKRWWZCDLJSJIF-UHFFFAOYSA-N

SmilesO1C2=CC=C(C#N)C=C2OC1

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Mass

MS-NW-9716          
piperonylonitrile
C8H5NO2             (Mass of molecular ion:    147)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      29.0       2.8
      37.0       1.6
      38.0       5.2
      39.0       1.4
      50.0       1.6
      51.0       1.3
      53.0       1.6
      61.0       2.1
      62.0      12.1
      63.0       6.5
      64.0       2.7
      73.0       1.2
      73.5       3.1
      77.0       1.0
      78.0       2.1
      88.0       3.5
      89.0       7.0
      90.0       3.7
      91.0       1.9
     106.0       1.3
     118.0       1.1
     134.0       2.8
     146.0     100.0
     147.0      68.5
     148.0       6.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₅ N O₂	0.036 g : 0.5 ml CDCl₃
piperonylonitrile

    Assign.     Shift(ppm)

      A             7.212
      B             7.031
      C             6.871
      D             6.078

     Hz     ppm     Int.

   2887.33   7.225    139
   2885.74   7.221    142
   2879.27   7.205    155
   2877.69   7.201    157
   2811.04   7.034    230
   2809.45   7.030    225
   2749.88   6.881    227
   2741.82   6.861    204
   2429.44   6.079   1000

in CDCl3