5-Nitroisatin(611-09-6) MS

Product Name5-Nitroisatin

CAS 611-09-6

Molecular FormulaC8H4N2O4

Molecular Weight192.13

InChIInChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)

InChIKey UNMYHYODJHKLOC-UHFFFAOYSA-N

SmilesN1C2=C(C=C([N+]([O-])=O)C=C2)C(=O)C1=O

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5-Nitroisatin(611-09-6) MS
Mass

MS-IW-4952          
5-nitro-2,3-indoledione
C8H4N2O4            (Mass of molecular ion:    192)

   Source Temperature: 170 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      18.0       2.1
      28.0       2.9
      30.0       1.8
      37.0       2.7
      38.0       3.4
      39.0       4.4
      40.0       1.1
      44.0       1.2
      44.5       1.1
      45.0       1.8
      50.0       2.1
      51.0       3.8
      52.0       4.6
      53.0       2.5
      61.0       4.3
      62.0      10.6
      63.0      21.6
      64.0       4.6
      73.0       2.1
      74.0       5.1
      75.0      10.0
      76.0       1.1
      77.0       1.1
      78.0       4.6
      79.0       4.4
      80.0       2.8
      87.0       1.0
      88.0       2.1
      89.0       4.4
      90.0      36.3
      91.0       5.0
     103.0       1.4
     106.0      10.0
     107.0       2.1
     117.0       2.2
     118.0       5.5
     134.0       4.7
     137.0       1.8
     145.0       1.2
     148.0       2.7
     164.0     100.0
     165.0       8.7
     192.0      45.0
     193.0       4.5

400 MHz in DMSO-d6

5-Nitroisatin(611-09-6) MS

¹H NMR	399.65 MHz
C₈ H₄ N₂ O₄	0.028 g : 0.5 ml DMSO-d₆
5-nitro-2,3-indoledione

    Assign.     Shift(ppm)

      A            11.68
      B             8.441
      C             8.206
      D             7.090
     
     J(B,D)=8.7HZ
     J(B,C)=2.4HZ

     Hz     ppm     Int.

   4668.00  11.681    538
   3379.60   8.457    774
   3377.22   8.451    729
   3370.81   8.435    752
   3368.43   8.429    871
   3280.88   8.210    853
   3278.50   8.204    856
   3274.83   8.195     67
   3273.55   8.192     37
   3273.19   8.191     36
   3271.90   8.187     30
   3271.17   8.186     27
   2837.62   7.101    990
   2833.22   7.090     42
   2829.37   7.080    897
   2829.01   7.079   1000

in DMSO-d6