28230-32-2

3,4-二氢-3-羟基-4-OXO-1,2,3-苯并三嗪(28230-32-2)红外图谱(IR2)

产品名称:3,4-二氢-3-羟基-4-OXO-1,2,3-苯并三嗪

CAS:28230-32-2

分子式:C7H5N3O2

分子量: 163.13

InChI:InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H

InChIKey: HJBLUNHMOKFZQX-UHFFFAOYSA-N

Smiles:N1C2=CC=CC=C2C(=O)N(O)N=1

Mass

MS-IW-1772          
3-hydroxy-1,2,3-benzotriazin-4(3H)-one
C7H5N3O2            (Mass of molecular ion:    163)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      26.0       1.1
      27.0       1.6
      28.0       4.1
      30.0       2.3
      37.0       8.1
      38.0      11.8
      39.0      20.1
      40.0       2.3
      41.0       2.7
      44.0       1.8
      45.0       3.0
      49.0       3.3
      50.0      32.5
      51.0      20.8
      52.0      59.9
      53.0       9.5
      55.0       1.2
      61.0       3.6
      62.0       7.9
      63.0      40.9
      64.0      43.0
      65.0       9.2
      66.0       4.2
      73.0       2.5
      74.0      10.6
      75.0       9.1
      76.0      35.8
      77.0      24.2
      78.0      12.1
      79.0     100.0
      80.0       7.7
      88.0       1.6
      89.0       6.1
      90.0      60.2
      91.0      12.4
      92.0       6.0
      93.0       1.3
     104.0       8.1
     105.0       9.6
     106.0       4.4
     117.0       1.4
     118.0       6.9
     119.0       4.8
     120.0       1.1
     133.0       4.0
     134.0       1.1
     135.0      12.1
     136.0       1.0
     137.0       2.8
     147.0       3.5
     163.0      51.4
     164.0       4.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ N₃ O₂	0.031 g : 0.5 ml DMSO-d₆
3-hydroxy-1,2,3-benzotriazin-4(3H)-one

    Assign.     Shift(ppm)

      A            13.0
      B             8.296
      C             8.228
      D             8.103
      E             7.946

     Hz     ppm     Int.

   5188.04  12.982     67
   3320.86   8.310    649
   3320.22   8.308    689
   3319.37   8.306    696
   3318.94   8.305    652
   3316.16   8.298     58
   3312.96   8.290    722
   3312.32   8.289    864
   3311.46   8.286    833
   3310.82   8.285    757
   3294.37   8.244    599
   3293.73   8.242    723
   3293.09   8.240    741
   3292.66   8.239    564
   3286.03   8.223    854
   3285.39   8.221    922
   3284.97   8.220   1000
   3284.32   8.218    844
   3246.72   8.124    579
   3245.22   8.121    662
   3242.66   8.114     46
   3239.45   8.106    856
   3237.95   8.102    851
   3236.89   8.100    488
   3233.47   8.091     50
   3231.33   8.086    536
   3229.83   8.082    573
   3183.47   7.966    640
   3182.18   7.963    747
   3179.62   7.957     47
   3179.19   7.955     50
   3176.20   7.948    696
   3175.35   7.946    890
   3174.28   7.943    715
   3171.29   7.936     51
   3168.29   7.928    474
   3167.01   7.925    549

in DMSO-d6