28836-03-5

8-苯胺基-1-萘磺酸铵盐(28836-03-5)质谱(MS)

分子式:C16H16N2O3S

分子量: 316.38

InChI:InChI=1S/C16H13NO3S.H3N/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20);1H3

InChIKey: IPBNQYLKHUNLQE-UHFFFAOYSA-N

Smiles:S(C1=CC=CC2=CC=CC(NC3C=CC=CC=3)=C12)(O)(=O)=O.N

Mass

MS-NW-8506          
ammonium 8-anilino-1-naphthalenesulfonate
C16H16N2O3S         (Mass of molecular ion:    316)

   Source Temperature: 210 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      16.0       1.5
      17.0       3.4
      18.0       9.4
      39.0       2.7
      50.0       1.8
      51.0       6.5
      62.0       1.4
      63.0       3.8
      64.0       1.3
      65.0       1.1
      74.0       1.8
      75.0       2.5
      76.0       1.6
      77.0       4.0
      81.0       1.4
      81.5       3.1
      82.0       2.2
      82.5       1.3
      87.0       1.7
      88.0       2.0
      89.0       1.5
      93.0       1.1
      93.5       3.2
      94.0       5.6
      94.5       7.7
      95.0       2.2
      95.5       7.3
      96.0       1.2
     101.0       1.2
     102.0       1.8
     107.5      15.1
     108.0       6.0
     108.5      18.3
     109.0       5.4
     109.5       1.4
     113.0       2.1
     114.0       1.7
     115.0       3.2
     126.0       1.4
     127.0       1.6
     139.0       1.1
     140.0       1.5
     150.0       1.0
     163.0       3.4
     164.0       2.1
     165.0       1.5
     172.0       1.2
     177.0       1.0
     187.0       2.7
     188.0       4.3
     189.0      13.4
     190.0       9.7
     191.0       2.1
     204.0       2.2
     214.0      10.4
     215.0      10.7
     216.0     100.0
     217.0      85.1
     218.0      42.6
     219.0      22.3
     220.0       3.4
     281.0      79.0
     282.0      14.8
     283.0       5.2
     299.0      23.8
     300.0       4.5
     301.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₆ H₁₆ N₂ O₃ S	0.038 g : 0.5 ml DMSO-d₆
ammonium 8-anilino-1-naphthalenesulfonate

    Assign.     Shift(ppm)

      A            10.62
      B             8.252
      C             7.875
      D             7.497
      E             7.438
      F             7.39
      G             7.38
      J             7.204
      K             7.092
      L             7.09
      M             6.781

     Hz     ppm     Int.

   4243.47  10.618    334
   3302.76   8.265    404
   3301.24   8.261    474
   3295.44   8.246    456
   3293.91   8.242    484
   3152.62   7.889    323
   3151.25   7.886    362
   3147.43   7.876     52
   3144.38   7.868    380
   3143.01   7.865    382
   3001.71   7.511    305
   3000.18   7.508    372
   2994.08   7.492    417
   2992.55   7.488    492
   2978.52   7.453    224
   2977.29   7.450    277
   2970.58   7.433    498
   2969.21   7.430    436
   2964.78   7.419     55
   2960.66   7.409    429
   2956.24   7.398    567
   2953.34   7.390    516
   2952.73   7.389    565
   2948.46   7.378    594
   2945.25   7.370    414
   2940.83   7.359    244
   2896.88   7.249     35
   2895.97   7.247     36
   2894.44   7.243     41
   2890.01   7.232    100
   2888.03   7.227    442
   2886.05   7.222    231
   2880.71   7.209    618
   2879.49   7.206    828
   2874.15   7.192    269
   2872.16   7.187    708
   2864.84   7.169     92
   2864.38   7.168     93
   2863.62   7.166     94
   2862.24   7.162     96
   2860.11   7.157     98
   2859.65   7.156     98
   2858.73   7.154     99
   2857.36   7.150    102
   2838.90   7.104    788
   2837.68   7.101   1000
   2830.20   7.082    738
   2829.13   7.080    681
   2813.11   7.039     96
   2812.35   7.038     94
   2809.60   7.031     85
   2807.77   7.026     80
   2806.85   7.024     78
   2805.48   7.020     73
   2803.80   7.016     69
   2802.89   7.014     67
   2801.36   7.010     64
   2799.68   7.006     61
   2798.16   7.002     57
   2796.94   6.999     53
   2795.72   6.996     51
   2795.26   6.995     50
   2793.88   6.991     46
   2793.27   6.990     46
   2791.60   6.986     43
   2790.07   6.982     42
   2788.24   6.977     39
   2786.10   6.972     34
   2784.12   6.967     31
   2783.51   6.965     31
   2782.90   6.964     30
   2781.98   6.962     30
   2718.35   6.802    140
   2717.29   6.800    253
   2716.06   6.797    182
   2711.03   6.784    242
   2709.96   6.781    458
   2709.05   6.779    294
   2703.86   6.766    135
   2702.79   6.763    225
   2701.57   6.760    147

in D2O