2-硝基-5-羥基苯乙酮(30879-49-3)質(zhì)譜(MS)

產(chǎn)品名稱:2-硝基-5-羥基苯乙酮

CAS:30879-49-3

分子式:C8H7NO4

分子量: 181.15

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

InChIKey: PHQWMZYOGOPUIN-UHFFFAOYSA-N

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

Mass

MS-IW-3346          
5'-hydroxy-2'-nitroacetophenone
C8H7NO4             (Mass of molecular ion:    181)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      15.0       1.9
      18.0       3.6
      27.0       1.5
      28.0       2.6
      30.0       2.6
      37.0       1.2
      38.0       3.3
      39.0      20.9
      40.0       1.0
      42.0       1.8
      43.0      55.3
      44.0       2.1
      50.0       2.7
      51.0       5.4
      52.0       6.1
      53.0       6.6
      55.0       1.8
      61.0       1.9
      62.0       5.3
      63.0      16.1
      64.0       6.7
      65.0       6.3
      66.0       8.2
      67.0       1.9
      68.0       2.5
      69.0       2.2
      74.0       1.4
      75.0       1.1
      77.0       5.9
      78.0       1.2
      79.0       1.8
      80.0      13.5
      81.0       2.6
      91.0       1.1
      92.0      20.4
      93.0       3.5
      94.0       1.0
      95.0       7.6
     107.0       3.8
     108.0       1.4
     109.0       3.0
     120.0       3.1
     122.0       3.9
     136.0       1.3
     139.0      16.4
     140.0       1.1
     150.0       1.2
     151.0       1.1
     166.0     100.0
     167.0       7.9
     168.0       1.1
     181.0      40.7
     182.0       3.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₇ N O₄	0.037 g : 0.5 ml DMSO-d₆
5'-hydroxy-2'-nitroacetophenone

    Assign.     Shift(ppm)

      A            11.4
      B             8.093
      C             7.005
      D             6.859
      E             2.497

     Hz     ppm     Int.

   3239.29   8.106    167
   3230.13   8.083    173
   2805.33   7.020     97
   2802.73   7.013    105
   2796.33   6.997     94
   2793.73   6.991     97
   2742.46   6.863    175
   2739.87   6.856    160
    997.92   2.497   1000

in CDCl3