o-Acetoacetaniside(92-15-9) MS

Product Nameo-Acetoacetaniside

CAS 92-15-9

Molecular FormulaC11H13NO3

Molecular Weight207.23

InChIInChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)

InChIKey KYYRTDXOHQYZPO-UHFFFAOYSA-N

SmilesC(NC1=CC=CC=C1OC)(=O)CC(=O)C

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Mass

MS-NW-9584          
2'-methoxyacetoacetanilide
C11H13NO3           (Mass of molecular ion:    207)

   Source Temperature: 180 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       2.9
      28.0       1.6
      39.0       1.6
      41.0       1.0
      43.0      19.2
      51.0       2.2
      52.0       3.4
      53.0       1.6
      64.0       1.0
      65.0       5.3
      77.0       1.9
      78.0       1.5
      79.0       1.3
      80.0       7.4
      85.0       3.2
      92.0       3.6
      93.0       1.7
      94.0       1.3
     105.0       1.2
     106.0       1.3
     108.0      78.8
     109.0       6.5
     120.0       4.1
     121.0       1.0
     122.0       1.9
     123.0     100.0
     124.0       8.8
     134.0       3.0
     135.0       1.5
     149.0      43.3
     150.0       5.0
     189.0       1.8
     207.0      90.8
     208.0      12.3
     209.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₃ N O₃	0.039 g : 0.5 ml CDCl₃
2'-methoxyacetoacetanilide

    Assign.     Shift(ppm)

      A             9.23
      B             8.321
      C             7.050
      D             6.945
      E             6.882
      F             3.897
      G             3.588
      J             2.313

     Hz     ppm     Int.

   3690.49   9.235     32
   3330.69   8.335     89
   3329.16   8.331     90
   3322.75   8.315     95
   3321.08   8.310     93
   2827.61   7.076     41
   2825.93   7.072     42
   2819.98   7.057     81
   2818.30   7.052     82
   2812.04   7.037     77
   2810.36   7.033     75
   2783.51   6.965     58
   2782.14   6.962     69
   2775.57   6.946     95
   2774.20   6.942    104
   2767.94   6.926     44
   2766.57   6.923     46
   2754.82   6.894    114
   2753.60   6.891    104
   2746.73   6.873     96
   2745.51   6.870     84
   1557.77   3.898   1000
   1434.17   3.589    510
    924.38   2.313    875

in CDCl3