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99-77-4

对硝基苯甲酸乙酯(99-77-4)质谱(MS)

分子式:C9H9NO4

分子量: 195.17

InChI:InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3

InChIKey: PHWSCBWNPZDYRI-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C1=CC=C([N+]([O-])=O)C=C1

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    Mass

    MS-NW-9044          
    ethyl p-nitrobenzoate
    C9H9NO4             (Mass of molecular ion:    195)
    

       Source Temperature: 260 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          27.0       3.7
          28.0       1.3
          29.0       7.9
          30.0       3.1
          39.0       2.3
          45.0      12.1
          50.0      12.5
          51.0       3.3
          53.0       1.2
          63.0       2.1
          64.0       3.0
          65.0      13.2
          74.0       4.2
          75.0      13.3
          76.0      24.1
          77.0       3.8
          81.0       1.5
          92.0      11.5
          93.0       2.6
         103.0       9.6
         104.0      31.7
         105.0       3.0
         109.0       3.7
         120.0      11.7
         121.0      12.9
         122.0       2.1
         134.0       5.6
         135.0       8.8
         137.0       3.8
         148.0       2.2
         149.0       2.9
         150.0     100.0
         151.0      14.4
         152.0       1.6
         167.0      46.6
         168.0       5.6
         178.0      23.0
         179.0       3.5
         194.0       1.3
         195.0       7.5
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C9 H9 N O4 0.046 g : 0.5 ml CDCl3
    ethyl p-nitrobenzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.28 B 8.21 C 4.441 D 1.438

         Hz     ppm     Int.
    

        748.81   8.361     51
        747.63   8.348     33
        745.63   8.326     34
        742.50   8.291     39
        739.50   8.258    825
        737.88   8.239    813
        734.88   8.206     54
        731.69   8.170     40
        729.69   8.148     34
        728.50   8.135     53
        408.75   4.564    117
        401.56   4.484    436
        394.44   4.405    457
        387.44   4.327    138
        135.69   1.516    463
        128.63   1.437   1000
        121.44   1.356    408
    

in CDCl3

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KBr disc

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nujol mull

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4880 A,200 M,powder

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