90-16-4

1,2,3-苯并三嗪-4(3H)-酮(90-16-4)质谱(MS)

产品名称:1,2,3-苯并三嗪-4(3H)-酮

CAS:90-16-4

分子式:C7H5N3O

分子量: 147.13

InChI:InChI=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

Smiles:N1C2=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

    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