O-(4-NITROBENZYL)-N,N'-DIISOPROPYLISOUREA(2978-11-2) MS
Product NameO-(4-NITROBENZYL)-N,N'-DIISOPROPYLISOUREA
CAS2978-11-2
Molecular FormulaC14H21N3O3
Molecular Weight279.33
InChIInChI=1S/C14H21N3O3/c1-10(2)15-14(16-11(3)4)20-9-12-5-7-13(8-6-12)17(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,16)
InChIKey FYDMCLCYYCIDMZ-UHFFFAOYSA-N
SmilesC(=NC(C)C)(OCC1=CC=C([N+]([O-])=O)C=C1)NC(C)C
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MassMS-NW-7046 1,3-diisopropyl-2-(p-nitrobenzyl)isourea C14H21N3O3 (Mass of molecular ion: 279)
Source Temperature: 200 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 1.3 18.0 3.5 27.0 4.3 28.0 2.9 30.0 9.0 39.0 3.7 40.0 1.0 41.0 7.1 42.0 5.7 43.0 20.9 44.0 26.5 45.0 1.4 50.0 1.7 51.0 3.1 52.0 1.1 56.0 1.6 57.0 2.7 58.0 100.0 59.0 3.9 63.0 3.7 64.0 1.7 65.0 1.3 69.0 6.3 70.0 4.0 71.0 1.9 75.0 1.3 76.0 2.3 77.0 4.7 78.0 10.2 79.0 1.2 83.0 1.0 84.0 1.5 85.0 4.7 86.0 3.2 87.0 1.3 89.0 11.4 90.0 9.8 91.0 2.1 92.0 1.1 101.0 2.0 104.0 2.2 105.0 2.2 106.0 8.8 107.0 3.6 111.0 1.0 113.0 1.2 120.0 2.2 121.0 1.2 129.0 1.5 133.0 1.6 135.0 1.7 136.0 18.0 137.0 3.7 143.0 5.9 144.0 4.8 150.0 10.3 151.0 3.7 152.0 1.3 153.0 1.7 179.0 22.8 180.0 3.0 186.0 1.5 193.0 2.1 264.0 2.1 279.0 3.5 302.0 1.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C14 H21 N3 O3 0.044 g : 0.5 ml CDCl3 1,3-diisopropyl-2-(p-nitrobenzyl)isourea 
Assign. Shift(ppm)
A 8.193 B 7.54 C 5.217 D 3.83 E 3.18 F *1 1.16 G *1 1.08
Hz ppm Int.741.00 8.274 31 738.81 8.250 150 736.81 8.228 62 732.06 8.174 65 729.94 8.151 195 727.81 8.127 37 727.69 8.126 37 680.88 7.603 34 678.69 7.579 165 678.00 7.571 115 676.69 7.556 57 675.75 7.546 36 671.81 7.502 51 670.38 7.486 96 669.69 7.478 123 467.31 5.218 284 286.13 3.195 42 279.81 3.125 34 107.06 1.196 527 105.00 1.173 248 100.69 1.125 1000 98.56 1.101 290 96.94 1.083 155 94.50 1.056 512 88.31 0.987 35 87.94 0.982 34 87.31 0.975 33
in CDCl3
KBr disc
nujol mull
