1076-59-1

3-苯基-5-異惡唑酮(1076-59-1)質(zhì)譜(MS)

產(chǎn)品名稱:3-苯基-5-異惡唑酮

CAS:1076-59-1

分子式:C9H7NO2

分子量: 161.16

InChI:InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2

InChIKey: IHKNLPPRTQQACK-UHFFFAOYSA-N

Smiles:O1C(=O)CC(C2=CC=CC=C2)=N1

Mass

MS-NW-6862          
3-phenyl-5(4H)-isoxazolone
C9H7NO2             (Mass of molecular ion:    161)

   Source Temperature: 170 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       1.1
      27.0       2.8
      28.0       1.1
      37.0       1.5
      38.0       2.4
      39.0       5.5
      41.0       1.2
      42.0       1.4
      44.0       3.3
      49.0       1.0
      50.0       9.7
      51.0      22.6
      51.5       1.4
      52.0       3.6
      61.0       1.3
      62.0       2.9
      63.0       7.0
      64.0       5.5
      65.0       1.3
      66.0       1.0
      66.5       2.2
      69.0       1.3
      74.0       3.8
      75.0       3.6
      76.0       5.6
      77.0      36.2
      78.0       3.2
      89.0       4.7
      90.0       1.5
      91.0       6.4
      93.0      19.1
      94.0       1.6
     102.0       5.4
     103.0     100.0
     104.0      13.2
     105.0       9.3
     106.0       4.8
     116.0       2.4
     117.0       1.0
     119.0       9.6
     120.0       1.2
     133.0       3.7
     144.0       2.8
     161.0      76.7
     162.0       8.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₇ N O₂	saturated in CDCl₃
3-phenyl-5(4H)-isoxazolone

    Assign.     Shift(ppm)

      A             7.684
      B             7.542
      C             7.491
      D             3.816

     Hz     ppm     Int.

   3076.17   7.698    137
   3074.83   7.694    198
   3073.24   7.690    121
   3070.07   7.682     64
   3067.87   7.677    260
   3066.41   7.673    203
   3016.72   7.549    119
   3010.86   7.534     77
   3009.40   7.531    131
   3007.93   7.527     74
   3000.61   7.509    130
   2999.76   7.506    209
   2998.41   7.503    108
   2993.90   7.492    118
   2992.31   7.488    213
   2990.48   7.483     75
   2985.35   7.470     96
   2983.89   7.467     60
   1525.15   3.817   1000

in DMSO-d6