3737-95-9

钙羧酸(3737-95-9)质谱(MS)

分子式:C21H14N2O7S

分子量: 438.41

InChI:InChI=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

Smiles:C1=C2C(C=CC=C2)=C(N=NC2=C3C(C=CC=C3)=C(S(O)(=O)=O)C=C2O)C(O)=C1C(O)=O

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

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

    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