95-13-6

茚(95-13-6)質(zhì)譜(MS)

產(chǎn)品名稱:茚

CAS:95-13-6

分子式:C9H8

分子量: 116.16

InChI:InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2

InChIKey: YBYIRNPNPLQARY-UHFFFAOYSA-N

Smiles:C1C2=C(C=CC=C2)C=C1

Mass

MS-NW-0050          
indene
C9H8                (Mass of molecular ion:    116)

   Source Temperature: 210 °C
   Sample Temperature:  55 °C
   Reservoir, 75 eV

      38.0       1.5
      39.0       5.6
      50.0       3.2
      51.0       3.1
      57.0       1.0
      57.5       3.0
      58.0       2.6
      61.0       1.4
      62.0       4.1
      63.0       9.8
      64.0       1.3
      65.0       3.0
      74.0       1.9
      75.0       1.6
      86.0       1.6
      87.0       2.2
      88.0       1.8
      89.0      10.1
      90.0       1.2
     103.0       1.5
     113.0       2.2
     114.0       2.9
     115.0      79.3
     116.0     100.0
     117.0      12.4
     118.0       2.7
     119.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₈	22.1 mg : 0.5 ml CDCl₃
indene

    Assign.     Shift(ppm)

      A             7.466
      B             7.400
      C             7.263
      D             7.187
      E             6.879
      F             6.547
      G             3.385
     
     C WAS DECOUPLED BY IRRADIATION AT G.
     J(E,F)=5.5HZ. J(F,G)=1.9HZ. J(E,G)=2.0HZ. J(A,E)=0.7HZ.

     Hz     ppm     Int.

   2990.60   7.484     63
   2989.87   7.482    172
   2989.01   7.480    285
   2988.65   7.479    255
   2987.79   7.477    284
   2987.06   7.475    178
   2986.21   7.473     72
   2984.99   7.470     34
   2983.28   7.465     83
   2982.42   7.463    209
   2981.69   7.461    324
   2980.83   7.459    297
   2980.47   7.458    328
   2979.61   7.456    209
   2978.88   7.454     87
   2962.65   7.414    222
   2961.67   7.411    298
   2960.82   7.409    222
   2958.74   7.404     31
   2957.52   7.401     33
   2955.20   7.395    294
   2954.22   7.393    403
   2953.37   7.390    282
   2950.56   7.383     31
   2911.74   7.286     98
   2911.13   7.285    180
   2910.52   7.283    177
   2909.91   7.282    179
   2909.30   7.280     95
   2904.30   7.268    223
   2903.69   7.266    395
   2903.08   7.265    378
   2902.47   7.263    370
   2901.86   7.262    192
   2900.39   7.258     34
   2899.78   7.256     32
   2898.80   7.254     31
   2898.19   7.252     31
   2896.85   7.249    133
   2896.24   7.247    232
   2895.63   7.246    220
   2895.02   7.244    213
   2894.41   7.243    112
   2881.71   7.211     31
   2880.86   7.209     31
   2879.03   7.204    276
   2878.66   7.203    312
   2878.30   7.203    320
   2877.81   7.201    287
   2877.44   7.200    256
   2874.88   7.194     30
   2874.27   7.192     33
   2873.54   7.191     37
   2871.70   7.186    379
   2871.22   7.185    372
   2870.48   7.183    382
   2867.68   7.176     32
   2866.21   7.172     30
   2864.26   7.167    157
   2863.89   7.166    157
   2863.04   7.164    155
   2862.67   7.163    143
   2754.64   6.893    135
   2753.91   6.891    144
   2752.69   6.888    282
   2751.95   6.886    267
   2750.73   6.883    166
   2749.88   6.881    168
   2749.15   6.879    171
   2748.29   6.877    176
   2747.19   6.874    309
   2746.34   6.872    299
   2745.12   6.869    174
   2744.38   6.867    157
   2621.22   6.559    185
   2619.26   6.554    369
   2617.31   6.550    209
   2615.72   6.546    189
   2613.77   6.541    342
   2611.69   6.535    183
   1355.10   3.391    545
   1353.76   3.388    731
   1353.15   3.386   1000
   1352.42   3.385    701
   1351.20   3.381    560
   1350.46   3.380    369
   1346.44   3.370     42

in CDCl3