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Back ChemicalBook Home>CAS DataBase List>3737-95-9More Spectrum> Calconcarboxylic acid(3737-95-9) IR2

3737-95-9

Calconcarboxylic acid(3737-95-9) IR2

Molecular FormulaC21H14N2O7S

Molecular Weight438.41

InChIInChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)

InChIKey MVQBFZXBLLMXGS-UHFFFAOYSA-N

SmilesC1=C2C(C=CC=C2)=C(N=NC2=C3C(C=CC=C3)=C(S(O)(=O)=O)C=C2O)C(O)=C1C(O)=O

  • Calconcarboxylic acid(3737-95-9) IR2
    Mass

    MS-NW-0648          
    2,2'-dihydroxy-4'-sulfo-1,1'-azonaphthalene-3-carboxylic acid
    C21H14N2O7S         (Mass of molecular ion:    438)
    

       Source Temperature: 220 °C
       Sample Temperature: 300 °C
       Direct, 75 eV
    

          12.0       1.8
          15.0       1.1
          16.0       4.6
          17.0      15.5
          18.0      66.0
          20.0       4.4
          26.0       1.5
          27.0       5.8
          28.0      36.7
          29.0       2.1
          31.0       1.1
          32.0       3.2
          36.0       2.4
          39.0       3.6
          41.0       5.5
          42.0       1.9
          43.0       4.1
          44.0     100.0
          45.0       1.5
          48.0      20.8
          50.0       1.9
          51.0       1.9
          52.0       1.1
          53.0       1.2
          54.0       1.5
          55.0       4.4
          56.0       2.2
          57.0       3.6
          60.0       1.1
          62.0       1.2
          63.0       2.3
          64.0      45.7
          65.0       1.3
          66.0       2.4
          67.0       2.2
          68.0       1.3
          69.0       2.6
          70.0       1.5
          71.0       1.8
          73.0       1.0
          75.0       1.1
          76.0       1.4
          77.0       1.9
          78.0       1.3
          79.0       1.4
          80.0       4.0
          81.0       1.8
          82.0       1.2
          83.0       2.0
          84.0       1.3
          85.0       1.1
          88.0       1.0
          89.0       1.3
          91.0       2.2
          92.0       1.1
          93.0       1.5
          94.0       1.1
          95.0       1.3
          96.0       1.1
          97.0       1.9
          98.0       1.7
         102.0       1.7
         103.0       1.0
         104.0       1.3
         105.0       1.7
         109.0       1.0
         113.0       2.0
         114.0       3.4
         115.0       7.2
         116.0       2.1
         126.0       1.2
         128.0       1.2
         129.0       1.9
         130.0       1.6
         131.0       1.3
         141.0       1.2
         142.0       2.9
         144.0      12.8
         145.0       1.8
         169.0       2.0
         170.0       2.5
         188.0       1.3
         226.0       1.4
         239.0       1.0
         255.0       1.3
         268.0       2.3
         282.0       1.1
         283.0       1.5
         284.0       2.7
         296.0       1.3
         297.0       1.0
         310.0       1.7
         311.0       3.7
         312.0       4.1
         313.0       1.3
         328.0       1.2
    

400 MHz in DMSO-d6

  • Calconcarboxylic acid(3737-95-9) IR2

    1H NMR 399.65 MHz
    C21 H14 N2 O7 S 0.025 g : 0.5 ml DMSO-d6
    2,2'-dihydroxy-4'-sulfo-1,1'-azonaphthalene-3-carboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.900 B 8.86 C 8.697 D 8.108 E 7.848 F 7.724 G 7.696 J 7.55 K 7.52 L 5. ASSIGNED BY H-H COSY.

         Hz     ppm     Int.
    

       3561.25   8.911    203
       3557.13   8.901     31
       3556.67   8.900     31
       3556.37   8.899     31
       3553.16   8.891    218
       3549.04   8.881     35
       3548.43   8.879     36
       3544.01   8.868    431
       3535.46   8.847    452
       3476.10   8.698    644
       3244.93   8.120    204
       3237.00   8.100    222
       3236.39   8.099    218
       3145.75   7.872    114
       3144.38   7.868    128
       3138.73   7.854    147
       3137.36   7.851    220
       3135.99   7.847    152
       3130.19   7.833    138
       3128.97   7.830    147
       3096.62   7.749    112
       3095.40   7.746    118
       3089.75   7.732    151
       3088.38   7.728    221
       3086.85   7.724    139
       3081.36   7.711    143
       3079.99   7.707    148
       3075.87   7.697   1000
       3024.75   7.569    139
       3023.83   7.567    162
       3016.82   7.549    265
       3015.75   7.546    207
       3012.39   7.538    169
       3011.17   7.535    183
       3009.80   7.532    163
       3008.73   7.529    164
       3007.20   7.525     70
       3005.52   7.521    158
       3004.00   7.517    231
       3002.78   7.514    170
       2996.98   7.500    134
       2995.76   7.496    136
       2031.56   5.084     31
    

in DMSO-d6

  • Calconcarboxylic acid(3737-95-9) IR2

KBr disc

  • Calconcarboxylic acid(3737-95-9) IR2

nujol mull

  • Calconcarboxylic acid(3737-95-9) IR2

Calconcarboxylic acid(3737-95-9) IR2 Atlas of Related Products

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