52709-84-9

4'-正辛基-4-氰基聯(lián)苯(52709-84-9)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):4'-正辛基-4-氰基聯(lián)苯

CAS:52709-84-9

分子式:C21H25N

分子量: 291.43

InChI:InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3

InChIKey: CSQPODPWWMOTIY-UHFFFAOYSA-N

Smiles:C1(C2=CC=C(CCCCCCCC)C=C2)=CC=C(C#N)C=C1

Mass

MS-NW-4521          
4'-octyl-4-biphenylcarbonitrile
C21H25N             (Mass of molecular ion:    291)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       3.8
      27.0       2.4
      28.0       1.6
      29.0       4.4
      39.0       1.9
      41.0       5.6
      43.0       4.7
      55.0       1.4
      57.0       4.2
     140.0       1.1
     152.0       1.2
     164.0       1.1
     165.0       4.4
     166.0       1.6
     177.0       2.7
     178.0       1.5
     179.0       3.1
     190.0       7.1
     191.0       3.1
     192.0     100.0
     193.0      29.7
     194.0       3.7
     205.0       3.4
     206.0       2.3
     291.0      38.2
     292.0       9.0
     293.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₂₅ N	0.056 g : 0.5 ml CDCl₃
4'-octyl-4-biphenylcarbonitrile

    Assign.     Shift(ppm)

      A             7.67
      B             7.66
      C             7.493
      D             7.280
      E             2.646
      F             1.64
      G          1.40 to 1.26
      J          1.31 to 1.24
      K             0.88

     Hz     ppm     Int.

   3074.22   7.693     68
   3073.12   7.690    282
   3072.27   7.688    200
   3070.80   7.684    134
   3066.77   7.674    214
   3064.58   7.669   1000
   3060.67   7.659    362
   3059.57   7.656    963
   3057.25   7.650    192
   3053.22   7.640    129
   3051.88   7.637    184
   3050.90   7.634    272
   3049.80   7.632     72
   3001.22   7.510     84
   2999.15   7.505    495
   2997.31   7.500    186
   2994.75   7.494     48
   2992.80   7.489    198
   2990.84   7.484    615
   2988.77   7.479    111
   2915.16   7.295     94
   2913.21   7.290    505
   2911.25   7.285    180
   2906.74   7.274    155
   2904.79   7.269    419
   1065.31   2.666    217
   1057.74   2.647    277
   1049.80   2.627    235
    669.43   1.676     39
    654.79   1.639    154
    647.09   1.620    121
    639.53   1.601     54
    552.98   1.384     33
    552.61   1.383     34
    545.53   1.366     88
    545.17   1.365     88
    544.68   1.363     88
    536.50   1.343    193
    536.25   1.342    193
    531.86   1.331    249
    529.05   1.324    301
    527.71   1.321    298
    519.29   1.300    275
    514.40   1.288    356
    511.72   1.281    385
    508.30   1.272    454
    358.03   0.896    264
    351.32   0.880    936
    344.24   0.862    314

in CDCl3