603-11-2

3-硝基鄰苯二甲酸(603-11-2)質(zhì)譜(MS)

產(chǎn)品名稱:3-硝基鄰苯二甲酸

CAS:603-11-2

分子式:C8H5NO6

分子量: 211.13

InChI:InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey: KFIRODWJCYBBHY-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=CC=CC([N+]([O-])=O)=C1C(O)=O

Mass

MS-NW-8175          
3-nitrophthalic acid
C8H5NO6             (Mass of molecular ion:    211)

   Source Temperature: 210 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      16.0       1.3
      17.0       2.4
      18.0      13.9
      27.0       3.0
      28.0       8.2
      30.0      22.7
      37.0       5.7
      37.5       1.2
      38.0       5.1
      39.0      19.7
      44.0      48.4
      45.0       5.4
      46.0       1.3
      49.0       3.1
      50.0      19.1
      51.0      12.8
      52.0       1.7
      53.0       8.9
      55.0       2.2
      61.0       2.6
      62.0       4.0
      63.0      11.0
      64.0       7.1
      65.0      79.8
      66.0       5.3
      73.0       4.7
      74.0      28.0
      75.0     100.0
      76.0      18.7
      77.0       5.9
      79.0       1.0
      81.0      14.6
      91.0      11.5
      92.0       8.3
      93.0      13.8
      94.0       1.0
     103.0      20.9
     104.0       8.0
     105.0       4.1
     107.0       2.0
     109.0       5.0
     119.0      11.9
     120.0       2.2
     121.0      53.7
     122.0       4.7
     123.0       8.5
     137.0      15.9
     138.0       1.3
     147.0       2.5
     148.0       1.5
     149.0      90.9
     150.0      10.7
     151.0       2.4
     163.0       2.8
     167.0      90.8
     168.0       7.7
     169.0       1.0
     177.0       1.1
     193.0       1.0
     194.0       3.6
     211.0       1.8

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₅ N O₆	0.035 g : 0.5 ml DMSO-d₆
3-nitrophthalic acid

    Assign.     Shift(ppm)

      A            13.8
      B             8.321
      C             8.246
      D             7.809

     Hz     ppm     Int.

   5530.78  13.840     26
   3330.69   8.335    625
   3329.63   8.332    707
   3322.36   8.314    714
   3321.29   8.311    724
   3300.14   8.258    636
   3299.28   8.256    639
   3292.44   8.239    738
   3291.38   8.236    680
   3128.76   7.829    646
   3120.86   7.809   1000
   3112.74   7.789    565

¹H NMR	89.56 MHz
C₈ H₅ N O₆	0.039 g : 0.5 ml DMSO-d₆
3-nitrophthalic acid

    Assign.     Shift(ppm)

      A            12.
      B             8.30
      C             8.24
      D             7.808

     Hz     ppm     Int.

    749.13   8.365    490
    747.85   8.351    606
    745.46   8.324     39
    744.78   8.316     38
    742.13   8.287    618
    741.10   8.275    958
    739.82   8.261    904
    736.23   8.221     49
    734.27   8.199   1000
    732.98   8.185    535
    730.85   8.161     40
    705.81   7.881    806
    697.86   7.793    998
    695.81   7.770     40
    689.92   7.704    417

in DMSO-d6