Benzoyleneurea(86-96-4) MS
Product NameBenzoyleneurea
CAS86-96-4
Molecular FormulaC8H6N2O2
Molecular Weight162.15
InChIInChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKey SDQJTWBNWQABLE-UHFFFAOYSA-N
SmilesN1C2=C(C=CC=C2)C(=O)NC1=O
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MassMS-NW-6285 2,4(1H,3H)-quinazolinedione C8H6N2O2 (Mass of molecular ion: 162)
Source Temperature: 190 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 2.7 28.0 1.8 37.0 3.8 38.0 6.4 39.0 6.8 40.0 1.2 41.0 2.4 43.0 1.1 44.0 1.7 44.5 1.5 45.5 5.0 50.0 4.2 51.0 2.8 52.0 5.5 53.0 1.2 59.5 3.1 61.0 2.1 62.0 4.3 63.0 14.6 64.0 18.0 65.0 4.6 67.0 2.3 70.0 1.1 74.0 1.4 75.0 1.3 76.0 2.3 77.0 1.0 81.0 1.4 89.0 1.3 90.0 8.2 91.0 12.0 92.0 47.4 93.0 3.3 106.0 1.4 116.0 1.8 118.0 1.3 119.0 86.2 120.0 7.7 133.0 1.4 144.0 4.3 162.0 100.0 163.0 9.6
400 MHz in DMSO-d6
parameter in DMSO-d6
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1H NMR 399.65 MHz C8 H6 N2 O2 0.039 g : 0.5 ml DMSO-d6 2,4(1H,3H)-quinazolinedione 
Assign. Shift(ppm)
A 11.3 B 7.931 C 7.665 D 7.209 E 7.207
Hz ppm Int.4501.32 11.264 267 3175.01 7.945 676 3173.36 7.941 731 3169.33 7.931 107 3166.77 7.924 753 3165.48 7.921 759 3072.25 7.688 356 3070.60 7.684 374 3068.04 7.677 50 3064.74 7.669 533 3064.01 7.667 641 3062.54 7.664 507 3056.68 7.649 443 3055.22 7.645 437 2887.80 7.226 649 2885.60 7.221 874 2884.51 7.218 869 2880.66 7.208 1000 2877.36 7.200 777 2876.45 7.198 793 2873.52 7.191 533 2872.60 7.188 395 2868.57 7.178 33
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1H NMR 300 MHz C8 H6 N2 O2 in DMSO-d6 2,4(1H,3H)-quinazolinedione Parameter ppm Hz
D(A) 7.90 D(B) 7.16 D(C) 7.63 D(D) 7.18 J(A,B) 7.9 J(A,C) 1.5 J(A,D) 0.0 J(B,C) 7.5 J(B,D) 1.0 J(C,D) 8.0 D(E) 11.23 D(F) 11.01 KHALIFE-EL-SALEH,M. ET AL. BULL.SOC.CHIM.FR. 1974, 1667
Hz ppm Int.3369.01 11.230 1000 3302.99 11.010 1000 2374.73 7.916 259 2373.27 7.911 269 2366.97 7.890 274 2365.44 7.885 286 2297.70 7.659 127 2296.25 7.654 124 2289.71 7.632 218 2288.64 7.629 224 2282.22 7.607 159 2280.73 7.602 153 2158.39 7.195 271 2157.51 7.192 400 2155.91 7.186 256 2150.37 7.168 268 2149.41 7.165 392 2148.38 7.161 376 2140.63 7.135 150 2139.71 7.132 135
in DMSO-d6
KBr disc
nujol mull
