Hexanitro-1,2-diphenylethylene(20062-22-0) ¹³C NMR

Product NameHexanitro-1,2-diphenylethylene

CAS 20062-22-0

Molecular FormulaC14H6N6O12

Molecular Weight450.23

InChIInChI=1S/C14H6N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h1-6H

InChIKey YSIBQULRFXITSW-UHFFFAOYSA-N

SmilesC(C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1[N+]([O-])=O)=CC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1[N+]([O-])=O

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Mass

MS-IW-3315          
2,2',4,4',6,6'-hexanitrostilbene
C14H6N6O12          (Mass of molecular ion:    450)

   Source Temperature: 190 °C
   Sample Temperature: 260 °C
   Direct, 75 eV

      17.0       2.5
      18.0       9.5
      27.0       1.6
      28.0      10.9
      29.0       3.0
      30.0     100.0
      37.0       1.0
      38.0       2.6
      39.0       2.6
      42.0       1.0
      43.0       1.7
      44.0      29.2
      45.0       1.2
      46.0       6.2
      50.0       6.7
      51.0       3.8
      52.0       2.0
      53.0       6.1
      54.0       1.4
      55.0       1.8
      57.0       1.8
      61.0       3.4
      62.0      15.9
      63.0      14.7
      64.0       6.4
      65.0       8.9
      66.0       4.7
      67.0       3.7
      68.0       2.8
      69.0       6.3
      71.0       1.2
      73.0       2.3
      74.0      41.7
      75.0      44.2
      76.0      14.0
      77.0       7.9
      78.0       2.5
      79.0       2.7
      80.0       2.0
      81.0       3.5
      85.0       1.5
      86.0      10.9
      87.0      16.4
      88.0      10.7
      89.0       5.6
      90.0      10.9
      91.0      18.8
      92.0       6.6
      93.0       6.6
      94.0       1.6
      97.0       1.0
      98.0       8.6
      99.0       8.0
     100.0       5.0
     101.0       2.3
     102.0       2.2
     103.0      15.9
     104.0       5.8
     105.0       2.0
     106.0       1.2
     107.0       3.1
     109.0       1.4
     110.0       5.3
     111.0       7.7
     112.0       4.8
     113.0       1.3
     114.0       1.1
     115.0       1.1
     116.0       4.4
     117.0       1.8
     118.0       1.4
     119.0      81.7
     120.0      31.9
     121.0      39.3
     122.0       7.2
     123.0       5.8
     124.0       4.3
     125.0       1.7
     126.0       1.3
     127.0       1.1
     132.0       1.0
     133.0       3.5
     134.0       4.4
     135.0       6.1
     136.0       4.1
     137.0       5.3
     138.0       2.0
     139.0       1.2
     146.0       1.5
     147.0       1.7
     148.0      18.2
     149.0      13.5
     150.0       6.2
     151.0       5.4
     152.0       4.4
     161.0      13.5
     162.0       6.4
     163.0       3.5
     164.0       3.1
     165.0      67.1
     166.0       6.0
     167.0      75.8
     168.0       6.3
     169.0       1.1
     173.0       1.9
     174.0       5.6
     175.0       2.6
     176.0       1.1
     177.0       1.9
     178.0       4.1
     179.0       3.4
     180.0       1.7
     189.0       1.2
     190.0       1.0
     191.0       1.2
     193.0       2.0
     194.0      21.6
     195.0       3.9
     197.0       2.2
     203.0       2.5
     208.0       1.7
     209.0       8.3
     210.0       5.2
     224.0       7.9
     225.0       9.0
     226.0       1.7
     235.0       1.0
     238.0       1.1
     240.0      13.7
     241.0       2.7
     249.0       1.3
     295.0       3.9
     296.0       1.0
     341.0       1.2
     387.0       7.3
     388.0       1.6

400 MHz in DMSO-d6 at 59C

¹H NMR	399.65 MHz
C₁₄ H₆ N₆ O₁₂	saturated in DMSO-d₆ at 60C
2,2',4,4',6,6'-hexanitrostilbene

    Assign.     Shift(ppm)

      A             9.080
      B             7.126

     Hz     ppm     Int.

   3629.00   9.081   1000
   3626.40   9.074     35
   2848.21   7.127    469

in DMSO-d6

KBr disc

nujol mull

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Hexanitro-1,2-diphenylethylene(20062-22-0) ¹³C NMR