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94-63-3

碘解磷定(94-63-3)红外图谱(IR1)

产品名称:碘解磷定

CAS:94-63-3

分子式:C7H9IN2O

分子量: 264.06

InChI:InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H

InChIKey: QNBVYCDYFJUNLO-UHFFFAOYSA-N

Smiles:C1(/C=N/O)C=CC=C[N+]=1C.[I-]

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    Mass

    MS-IW-5402          
    2-hydroxyiminomethyl-1-methylpyridinium iodide
    C6H6N2O CH3I        (Mass of molecular ion:    264)
    

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

          15.0      11.0
          17.0       2.0
          18.0      10.4
          26.0       3.2
          27.0       3.2
          28.0       3.9
          37.0       1.2
          38.0       1.8
          39.0       2.3
          44.0       2.1
          49.0       1.6
          50.0      10.7
          51.0      12.9
          52.0      13.9
          53.0       4.2
          64.0       2.7
          65.0       3.3
          75.0       3.3
          76.0       7.6
          77.0      33.0
          78.0      14.1
          79.0      25.5
          80.0       2.1
          92.0       1.5
         103.0       2.5
         104.0      75.2
         105.0       6.2
         109.0       2.5
         122.0      14.0
         123.0       1.2
         127.0      26.2
         128.0       6.6
         139.0       4.0
         140.0       3.8
         141.0      13.6
         142.0     100.0
         143.0       1.1
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H9 I N2 O 0.039 g : 0.5 ml DMSO-d6
    2-hydroxyiminomethyl-1-methylpyridinium iodide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.1 B 9.030 C 8.692 D 8.563 E 8.403 F 8.097 G 4.402

         Hz     ppm     Int.
    

       5237.46  13.106    368
       3612.41   9.039    110
       3611.68   9.038    108
       3606.18   9.024    114
       3605.63   9.022    110
       3474.12   8.693    369
       3431.07   8.586     48
       3430.71   8.585     48
       3430.34   8.584     48
       3423.02   8.566    110
       3422.65   8.565    110
       3415.32   8.546     69
       3362.94   8.415    121
       3361.47   8.412    128
       3354.69   8.395    101
       3353.41   8.391     96
       3243.70   8.117     70
       3242.23   8.113     67
       3237.47   8.101     73
       3236.00   8.098    126
       3234.54   8.094     66
       3229.96   8.082     64
       3228.31   8.078     60
       1759.50   4.403   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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