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Back ChemicalBook Home>CAS DataBase List>90-16-4More Spectrum> 1,2,3-BENZOTRIAZIN-4(3H)-ONE(90-16-4) 1H NMR

1,2,3-BENZOTRIAZIN-4(3H)-ONE(90-16-4) 1H NMR

Molecular FormulaC7H5N3O

Molecular Weight147.13

InChIInChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)

InChIKey DMSSTTLDFWKBSX-UHFFFAOYSA-N

SmilesN1C2=CC=CC=C2C(=O)NN=1


  • Mass

    MS-NW-2573          
    1,2,3-benzotriazin-4(1H)-one
    C7H5N3O             (Mass of molecular ion:    147)
    

       Source Temperature: 160 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          18.0       3.0
          26.0       1.4
          27.0       1.5
          28.0       4.0
          29.0       3.3
          36.0       1.0
          37.0       9.1
          38.0      12.7
          39.0      14.7
          40.0       2.1
          41.0       6.3
          45.5       1.4
          49.0       3.0
          50.0      54.5
          51.0       6.2
          52.0      10.2
          53.0       2.6
          61.0       3.1
          62.0       5.4
          63.0      25.5
          64.0      50.9
          65.0       9.5
          73.0       2.4
          74.0      11.7
          75.0       9.6
          76.0      75.8
          77.0       5.5
          90.0      16.1
          91.0      38.6
          92.0      81.0
          93.0       5.4
         104.0      24.7
         105.0       2.0
         119.0       5.5
         147.0     100.0
         148.0       8.8
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C7 H5 N3 O 0.040 g : 0.5 ml DMSO-d6
    1,2,3-benzotriazin-4(1H)-one
    ChemicalStructure
        Assign.     Shift(ppm)
    A 15.0 B 8.251 C 8.198 D 8.114 E 7.943

         Hz     ppm     Int.
    

       6001.22  15.017    279
       3302.73   8.265    678
       3301.51   8.262    725
       3294.68   8.244    779
       3293.46   8.241    804
       3282.47   8.214    670
       3274.90   8.195   1000
       3274.41   8.194    974
       3250.73   8.134    543
       3249.27   8.131    549
       3243.41   8.116    721
       3242.19   8.113    790
       3241.21   8.111    474
       3235.35   8.096    446
       3233.89   8.092    415
       3181.88   7.962    579
       3180.66   7.959    578
       3173.83   7.942    822
       3166.75   7.924    428
       3165.53   7.921    412
    

in DMSO-d6



KBr disc



nujol mull





1,2,3-BENZOTRIAZIN-4(3H)-ONE(90-16-4) 1H NMR Atlas of Related Products

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