105-11-3

1,4-苯醌二肟(105-11-3)质谱(MS)

产品名称:1,4-苯醌二肟

CAS:105-11-3

分子式:C6H6N2O2

分子量: 138.12

InChI:InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H

InChIKey: LNHURPJLTHSVMU-UHFFFAOYSA-N

Smiles:C1(=NO)C=CC(=NO)C=C1

Mass

MS-NW-4295          
p-benzoquinone dioxime
C6H6N2O2            (Mass of molecular ion:    138)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.7
      18.0       7.3
      26.0       3.5
      27.0       2.5
      28.0       4.6
      29.0       1.0
      30.0       3.6
      37.0       3.0
      38.0       3.8
      39.0      10.2
      40.0       3.9
      41.0       2.1
      42.0       2.0
      43.0       2.2
      44.0       1.9
      50.0       4.9
      51.0       8.0
      52.0      24.6
      53.0      16.5
      54.0       1.7
      61.0       1.4
      62.0       2.6
      63.0      11.0
      64.0       7.8
      65.0       8.1
      66.0       3.9
      67.0       1.1
      68.0       1.6
      69.0       2.2
      74.0       1.0
      75.0       1.1
      76.0       6.8
      77.0       6.0
      78.0      23.3
      79.0       4.5
      80.0       2.4
      81.0       1.2
      90.0       8.8
      91.0       6.9
      92.0       3.3
      95.0       3.4
     103.0       3.7
     106.0       1.9
     107.0       5.7
     108.0       8.5
     122.0       3.4
     123.0       2.0
     136.0       2.0
     137.0       1.2
     138.0     100.0
     139.0       7.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₆ N₂ O₂	0.032 g : 0.5 ml DMSO-d₆
p-benzoquinone dioxime

    Assign.     Shift(ppm)

      A            12.15
      B            12.13
      C             7.264
      D             7.149
      E             6.767
      F             6.671
     
     MIXTURE OF ISOMERS.

     Hz     ppm     Int.

   4855.93  12.151   1000
   4852.26  12.142    147
   4848.78  12.133    561
   4842.55  12.117     35
   2904.10   7.267    445
   2903.19   7.265    413
   2902.46   7.263    425
   2899.16   7.255     30
   2863.26   7.165    436
   2861.24   7.160    395
   2857.58   7.151     37
   2853.00   7.139    463
   2851.17   7.135    485
   2710.13   6.782    477
   2708.30   6.777    430
   2705.00   6.769     41
   2704.64   6.768     39
   2703.90   6.766     40
   2700.06   6.757    400
   2698.04   6.752    404
   2667.27   6.675    432
   2666.17   6.672    410
   2665.44   6.670    411

at 80C