Hexanitro-1,2-diphenylethylene(20062-22-0) IR1
Product NameHexanitro-1,2-diphenylethylene
CAS20062-22-0
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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MassMS-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
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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
