3-METHOXY-2-NITROBENZOIC ACID(4920-80-3) MS

Product Name3-METHOXY-2-NITROBENZOIC ACID

CAS 4920-80-3

Molecular FormulaC8H7NO5

Molecular Weight197.14

InChIInChI=1S/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)

InChIKey YMOMYSDAOXOCID-UHFFFAOYSA-N

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

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Mass

MS-NW-6718          
3-methoxy-2-nitrobenzoic acid
C8H7NO5             (Mass of molecular ion:    197)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      14.0       1.4
      15.0      12.9
      17.0       1.8
      18.0       6.0
      26.0       5.2
      27.0       5.5
      28.0       4.8
      29.0       8.0
      30.0      28.0
      31.0       3.6
      37.0      14.5
      38.0      16.5
      39.0      33.0
      40.0       3.6
      41.0       8.4
      42.0       1.1
      43.0       2.4
      44.0       4.1
      45.0      12.8
      46.0       4.4
      49.0       3.9
      50.0      37.0
      51.0      37.8
      52.0      28.6
      53.0      17.6
      54.0       4.2
      55.0       6.6
      59.0       6.0
      60.0       1.3
      61.0      11.0
      62.0      25.5
      63.0      49.3
      64.0      16.4
      65.0     100.0
      66.0      10.3
      67.0       8.9
      68.0       9.0
      69.0       1.7
      70.0       1.2
      73.0       3.7
      74.0      18.6
      75.0      22.1
      76.0      54.6
      77.0      42.5
      78.0      14.0
      79.0      24.8
      80.0      10.1
      81.0      10.9
      82.0       1.1
      83.0       2.0
      90.0       1.8
      91.0      17.2
      92.0      17.4
      93.0      19.3
      94.0       4.9
      95.0      18.2
      96.0       6.4
     103.0       2.9
     104.0       7.3
     105.0       9.8
     106.0      29.6
     107.0      59.5
     108.0      17.9
     109.0       5.6
     111.0       2.4
     119.0      66.1
     120.0       9.2
     121.0      24.5
     122.0       9.6
     123.0       6.2
     124.0       1.7
     133.0       1.0
     134.0       2.9
     135.0       2.1
     136.0      22.9
     137.0      25.6
     138.0       2.7
     139.0       6.0
     149.0      56.7
     150.0      43.8
     151.0       4.5
     152.0       1.3
     153.0       2.2
     167.0      17.9
     168.0       1.8
     180.0       1.0
     197.0      58.5
     198.0       5.4

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₇ N O₅	0.041 g : 0.5 ml DMSO-d₆
3-methoxy-2-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            14.
      B             7.64
      C             7.60
      D             7.59
      E             3.930

     Hz     ppm     Int.

    685.82   7.658    105
    684.17   7.640     26
    682.52   7.621    311
    681.53   7.610    404
    680.87   7.603    368
    677.57   7.566    140
    670.65   7.489     30
    351.98   3.931   1000
    346.81   3.873     23

¹H NMR	399.65 MHz
C₈ H₇ N O₅	0.038 g : 0.5 ml DMSO-d₆
3-methoxy-2-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            14.
      B             7.666
      C     *1      7.61
      D     *1      7.59
      E             3.938

     Hz     ppm     Int.

   3073.97   7.692     68
   3066.41   7.673    105
   3065.43   7.671    132
   3058.11   7.652    189
   3044.68   7.619    118
   3043.21   7.615    189
   3037.35   7.601    203
   3035.89   7.597    206
   3031.74   7.586     24
   3029.79   7.582    116
   3028.32   7.578    102
   1573.97   3.939   1000

DMSO-d6