Product NameISOPROPYLN-((METHYLNITROSOAMINO)METHYL)CARBAMATE
Molecular FormulaC6H11N3O3
Molecular Weight173.16984
InChIInChI=1S/C3H7N3O3.C3H4/c1-6(5-9)2-4-3(7)8;1-3-2/h4H,2H2,1H3,(H,7,8);1H,2H3
InChIKey ZRXDPWFVQQUVID-UHFFFAOYSA-N
SmilesC(C)#C.C(O)(=O)NCN(C)N=O
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MassMS-NW-6331 isopropyl N-((methylnitrosoamino)methyl)carbamate C6H13N3O3 (Mass of molecular ion: 175)
Source Temperature: 120 °C Sample Temperature: 100 °C Direct, 75 eV
14.0 2.4 15.0 8.4 17.0 1.1 18.0 4.3 27.0 13.4 28.0 9.9 29.0 2.9 30.0 67.5 31.0 1.6 39.0 5.5 40.0 1.3 41.0 23.4 42.0 23.2 43.0 100.0 44.0 6.0 45.0 3.3 56.0 12.6 57.0 1.2 59.0 3.0 60.0 2.4 62.0 1.3 72.0 3.4 73.0 17.2 74.0 3.3 116.0 43.2 117.0 3.0 175.0 2.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C6 H13 N3 O3 0.041 g : 0.5 ml CDCl3 isopropyl N-((methylnitrosoamino)methyl)carbamate 
Assign. Shift(ppm)
A 5.87 B 5.73 C 5.557 D 4.955 E 4.885 F 4.757 G 3.901 J 3.086 K 1.259 L 1.224 J(A,C) = J(B,F) = 6.9 HZ. THE MIXTURE OF THE ROTATIONAL ISOMERS.
Hz ppm Int.2347.53 5.874 58 2224.49 5.567 253 2217.53 5.549 231 1992.43 4.986 37 1986.45 4.971 68 1980.22 4.955 82 1974.12 4.940 61 1904.42 4.766 85 1897.58 4.749 81 1559.20 3.902 190 1233.52 3.087 887 506.35 1.267 1000 500.12 1.252 971 491.82 1.231 211 485.60 1.216 180
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1H NMR 89.56 MHz C6 H13 N3 O3 0.044 g : 0.5 ml CDCl3 isopropyl N-((methylnitrosoamino)methyl)carbamate Assign. Shift(ppm)
A 5.8 B 5.55 C 4.96 D 4.75 E 3.891 F 3.078 G 1.258 J 1.228 400MHZ. : HSP-41-754
Hz ppm Int.499.69 5.580 150 493.81 5.514 54 492.38 5.498 54 450.31 5.029 42 444.06 4.959 60 437.75 4.888 49 431.63 4.820 23 428.75 4.788 50 422.00 4.712 37 348.56 3.892 178 275.75 3.079 1000 273.75 3.057 28 115.81 1.294 786 113.06 1.263 127 109.56 1.224 756 106.75 1.192 117
in CDCl3
KBr disc
nujol mull
