5-Nitroanthranilonitrile(17420-30-3) ¹³C NMR

Product Name5-Nitroanthranilonitrile

CAS 17420-30-3

Molecular FormulaC7H5N3O2

Molecular Weight163.13

InChIInChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2

InChIKey MGCGMYPNXAFGFA-UHFFFAOYSA-N

SmilesC(#N)C1=CC([N+]([O-])=O)=CC=C1N

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Mass

MS-IW-0859          
5-nitroanthranilonitrile
C7H5N3O2            (Mass of molecular ion:    163)

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

      28.0       4.1
      30.0       2.0
      37.0       1.1
      38.0       2.4
      39.0       6.5
      40.0       1.1
      41.0       2.2
      50.0       1.3
      51.0       2.6
      52.0       4.2
      53.0       1.2
      61.0       1.3
      62.0       3.6
      63.0      20.9
      64.0       5.6
      65.0       2.1
      66.0       1.9
      76.0       1.0
      77.0       1.4
      78.0       3.6
      88.0       1.9
      89.0       3.2
      90.0      60.1
      91.0       5.0
     105.0       6.9
     106.0       1.1
     116.0       2.5
     117.0      38.1
     118.0       3.4
     133.0      17.7
     134.0       1.5
     147.0       2.8
     163.0     100.0
     164.0       9.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ N₃ O₂	0.036 g : 0.5 ml DMSO-d₆
5-nitroanthranilonitrile

    Assign.     Shift(ppm)

      A             8.385
      B             8.130
      C             7.50
      D             6.872

     Hz     ppm     Int.

   3352.42   8.389    962
   3349.73   8.382   1000
   3343.38   8.366     23
   3341.55   8.362     23
   3255.62   8.147    507
   3252.93   8.140    474
   3246.22   8.123    531
   3243.53   8.116    509
   2999.39   7.506    415
   2751.34   6.885    905
   2746.58   6.873     41
   2741.94   6.861    893
   2737.30   6.850     29

in DMSO-d6