6-Nitroindoline(19727-83-4) ¹³C NMR

Product Name6-Nitroindoline

CAS 19727-83-4

Molecular FormulaC8H8N2O2

Molecular Weight164.16

InChIInChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2

InChIKey LTNYDSMDSLOMSM-UHFFFAOYSA-N

SmilesN1C2=C(C=CC([N+]([O-])=O)=C2)CC1

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Mass

MS-NW-2600          
6-nitroindoline
C8H8N2O2            (Mass of molecular ion:    164)

   Source Temperature: 290 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       3.6
      27.0       2.1
      28.0       3.0
      30.0       2.0
      37.0       1.0
      38.0       2.2
      39.0       8.0
      40.0       1.1
      41.0       2.1
      50.0       3.3
      51.0       6.8
      52.0       3.6
      53.0       1.4
      58.0       1.7
      60.0       1.3
      61.0       4.2
      62.0      12.9
      63.0       3.5
      64.0      11.8
      65.0       1.9
      74.0       1.0
      75.0       1.3
      76.0       1.7
      77.0       5.6
      78.0       3.8
      79.0       3.3
      87.0       1.4
      88.0       1.3
      89.0      24.9
      90.0      16.5
      91.0      28.5
      92.0       3.5
     104.0       3.5
     105.0       1.9
     106.0       6.1
     116.0      11.5
     117.0      61.0
     118.0      97.6
     119.0       9.2
     131.0       1.1
     132.0       4.0
     133.0       1.6
     134.0       6.0
     146.0       5.7
     147.0       2.3
     148.0       1.1
     158.0       1.2
     162.0       3.0
     163.0      11.9
     164.0     100.0
     165.0       9.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₈ N₂ O₂	saturated in CDCl₃
6-nitroindoline

    Assign.     Shift(ppm)

      A             7.516
      B             7.313
      C             7.132
      D             4.1
      E             3.651
      F             3.078
     
     C-H COSY

     Hz     ppm     Int.

    679.19   7.584    358
    677.13   7.561    423
    671.19   7.495    544
    669.13   7.472    665
    662.00   7.392     65
    655.88   7.324   1000
    653.88   7.302    839
    648.19   7.238     80
    641.81   7.167    712
    633.81   7.077    457
    366.00   4.087    152
    344.31   3.845     49
    343.38   3.835     49
    338.06   3.775    324
    336.75   3.761    358
    328.44   3.668    912
    320.25   3.576    739
    309.94   3.461     47
    309.13   3.452     48
    309.00   3.451     48
    308.50   3.445     49
    283.69   3.168    692
    275.31   3.075    870
    266.75   2.979    390
    257.38   2.874     37
    254.94   2.847     32
    254.63   2.844     32

in CDCl3