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3113-72-2

5-甲基-2-硝基苯甲酸(3113-72-2)核磁图(13CNMR)

分子式:C8H7NO4

分子量: 181.15

InChI:InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

InChIKey: QRRSIFNWHCKMSW-UHFFFAOYSA-N

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

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    Mass

    MS-NW-8572          
    6-nitro-m-toluic acid
    C8H7NO4             (Mass of molecular ion:    181)
    

       Source Temperature: 180 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          18.0       2.8
          27.0       5.4
          28.0       3.3
          29.0       1.0
          30.0      11.1
          37.0       1.3
          38.0       3.3
          39.0      23.3
          40.0       2.4
          41.0       3.6
          43.0       9.8
          44.0       1.8
          45.0       3.0
          50.0       7.3
          51.0      14.8
          52.0       6.2
          53.0      16.0
          55.0       6.8
          61.0       2.2
          62.0       7.4
          63.0      20.2
          64.0       6.4
          65.0      16.7
          66.0       2.7
          67.0       4.8
          74.0       2.5
          75.0       2.7
          76.0       1.7
          77.0      90.3
          78.0      13.4
          79.0      32.2
          80.0       2.3
          81.0       1.7
          86.0       1.9
          87.0       1.9
          89.0      19.2
          90.0       7.2
          91.0      30.4
          92.0       3.5
          95.0       4.9
         104.0       1.3
         105.0       6.4
         106.0       3.3
         107.0      69.5
         108.0       5.4
         120.0       1.2
         123.0       8.9
         133.0       3.7
         135.0      17.4
         136.0       1.7
         137.0      30.2
         138.0       2.5
         151.0      26.5
         152.0       2.3
         164.0       2.4
         165.0       2.5
         181.0     100.0
         182.0       9.4
         183.0       1.2
    

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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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