ChemicalBook
English   Japanese   Germany   Korea

靛红酸酐(118-48-9)质谱(MS)

产品名称:靛红酸酐

CAS:118-48-9

分子式:C8H5NO3

分子量: 163.13

InChI:InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

InChIKey: TXJUTRJFNRYTHH-UHFFFAOYSA-N

Smiles:N1C2=CC=CC=C2C(=O)OC1=O


  • Mass

    MS-NW-0168          
    3,1-benzoxazine-2,4(1H)-dione
    C8H5NO3             (Mass of molecular ion:    163)
    

       Source Temperature: 220 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          26.0       1.1
          28.0       2.5
          37.0       6.1
          38.0       9.2
          39.0       7.6
          40.0       1.3
          41.0       2.5
          44.0       1.1
          44.5       1.8
          45.5       5.7
          49.0       1.3
          50.0       7.0
          51.0       2.7
          52.0       7.5
          53.0       1.5
          59.5       2.3
          61.0       3.8
          62.0       6.3
          63.0      18.7
          64.0      21.3
          65.0       5.1
          74.0       2.5
          75.0       1.8
          76.0       3.4
          90.0       7.8
          91.0      15.9
          92.0      55.0
          93.0       3.8
         119.0     100.0
         120.0       8.5
         163.0      23.5
         164.0       2.3
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C8 H5 N O3 0.035 g : 0.5 ml DMSO-d6
    3,1-benzoxazine-2,4(1H)-dione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.8 B 7.917 C 7.747 D 7.257 E 7.163

         Hz     ppm     Int.
    

       4700.23  11.761    668
       3168.96   7.930    807
       3167.86   7.927    844
       3161.09   7.910    854
       3159.99   7.907    871
       3104.67   7.769    402
       3103.39   7.766    414
       3096.43   7.748    788
       3089.29   7.730    459
       3088.00   7.727    448
       2907.95   7.277    556
       2900.44   7.258    961
       2892.75   7.239    495
       2866.74   7.174   1000
       2858.68   7.153    925
    

KBr disc



nujol mull



×