20237-98-3

2,6-双-(4-叠氮苯亚甲基)环己酮(20237-98-3)质谱(MS)

CAS:20237-98-3

分子式:C20H16N6O

分子量: 356.38

InChI:InChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+

InChIKey: UZNOMHUYXSAUPB-UNZYHPAISA-N

Smiles:C1(/CCC/C(=C\C2C=CC(N=[N+]=[N-])=CC=2)/C/1=O)=C/C1=CC=C(N=[N+]=[N-])C=C1

¹HNMR

IR1

IR2

Mass

MS-NW-7450          
2,6-bis(p-azidobenzylidene)cyclohexanone
C20H16N6O           (Mass of molecular ion:    356)

   Source Temperature: 200 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      14.0       3.5
      17.0       2.3
      18.0      11.3
      27.0       2.3
      28.0     100.0
      29.0       1.8
      39.0       4.7
      41.0       2.1
      50.0       2.3
      51.0       4.1
      52.0       1.7
      53.0       1.2
      62.0       1.0
      63.0       3.6
      64.0       3.4
      65.0       2.3
      66.0       1.0
      75.0       1.8
      76.0       2.5
      77.0       4.3
      78.0       1.6
      88.0       1.4
      89.0       2.5
      90.0       1.3
      91.0       2.5
      93.0       1.0
      94.5       1.1
     101.0       2.2
     102.0       3.5
     103.0       2.3
     104.0       1.0
     106.0       1.7
     108.5       1.4
     114.0       1.3
     115.0       5.5
     116.0       4.3
     117.0       1.5
     119.0       1.4
     127.0       1.6
     128.0       3.3
     129.0       2.0
     130.0       1.8
     140.0       2.3
     141.0       1.3
     142.0       1.6
     143.0       1.5
     151.0       1.0
     152.0       1.5
     153.0       1.4
     154.0       1.4
     155.0       1.8
     156.0       1.0
     165.0       1.2
     166.0       2.0
     167.0       1.7
     170.0       1.4
     178.0       1.6
     180.0       1.4
     181.0       1.5
     182.0       1.1
     190.0       1.6
     191.0       1.5
     192.0       1.3
     193.0       1.1
     194.0       1.5
     202.0       1.1
     203.0       1.8
     204.0       1.9
     205.0       1.2
     215.0       2.8
     216.0       3.1
     217.0       1.9
     218.0       2.1
     228.0       1.7
     229.0       1.8
     230.0       2.0
     231.0       1.3
     232.0       1.1
     242.0       1.7
     243.0       5.6
     244.0       3.8
     245.0       1.8
     246.0       1.5
     255.0       1.4
     256.0       1.2
     257.0       1.3
     270.0       1.0
     271.0       9.2
     272.0       6.2
     273.0       3.2
     274.0       5.1
     275.0       1.4
     276.0       1.6
     299.0       1.2
     300.0       4.2
     301.0       1.5
     304.0       1.5
     328.0       9.7
     329.0       2.5
     330.0       1.7
     356.0       1.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₁₆ N₆ O	0.043 g : 0.5 ml CDCl₃
2,6-bis(p-azidobenzylidene)cyclohexanone

    Assign.     Shift(ppm)

      A             7.739
      B             7.460
      C             7.048
      D             2.895
      E             1.799

     Hz     ppm     Int.

   3093.14   7.740    441
   2988.40   7.478    126
   2985.96   7.472    714
   2979.25   7.455    286
   2977.66   7.451    769
   2972.66   7.439     45
   2823.36   7.065    154
   2820.92   7.059   1000
   2819.09   7.054    337
   2814.21   7.042    314
   2812.38   7.038    899
   2809.94   7.032    127
   1164.67   2.915    234
   1162.60   2.910    271
   1156.86   2.895    379
   1152.22   2.884    286
   1150.27   2.879    253
    731.45   1.831     61
    729.37   1.826     42
    729.00   1.825     42
    725.10   1.815    132
    718.99   1.800    206
    712.89   1.784    126
    709.11   1.775     42
    706.54   1.768     55

KBr disc