PHENYLACETYLUREA(63-98-9) MS
Product NamePHENYLACETYLUREA
CAS63-98-9
Molecular FormulaC9H10N2O2
Molecular Weight178.19
InChIInChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey XPFRXWCVYUEORT-UHFFFAOYSA-N
SmilesC1(CC(NC(N)=O)=O)=CC=CC=C1
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MassMS-NW-7358 (phenylacetyl)urea C9H10N2O2 (Mass of molecular ion: 178)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.2 27.0 1.3 28.0 1.1 38.0 2.5 39.0 13.5 40.0 1.3 41.0 3.1 43.0 2.4 44.0 49.6 45.0 1.0 45.5 1.0 50.0 4.0 51.0 7.6 52.0 2.4 61.0 2.8 62.0 3.6 63.0 10.6 64.0 3.2 65.0 25.2 66.0 1.9 70.0 1.0 74.0 1.0 77.0 2.7 79.0 1.3 87.0 1.6 89.0 9.0 90.0 15.5 91.0 96.6 92.0 37.9 93.0 2.9 106.0 1.4 118.0 100.0 119.0 9.4 135.0 3.1 178.0 34.1 179.0 4.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H10 N2 O2 0.041 g : 0.5 ml DMSO-d6 (phenylacetyl)urea 
Assign. Shift(ppm)
A 10.42 B 7.72 C 7.31 to 7.25 D 3.626
Hz ppm Int.4165.50 10.423 142 3087.77 7.727 82 2936.55 7.348 80 2935.33 7.345 129 2933.81 7.341 71 2929.53 7.331 203 2928.16 7.327 403 2926.94 7.324 359 2924.04 7.317 141 2920.68 7.309 901 2918.09 7.302 778 2915.04 7.294 160 2911.83 7.286 308 2909.85 7.281 210 2907.87 7.277 237 2906.34 7.273 206 2905.43 7.270 181 2903.44 7.265 126 2902.07 7.262 124 2899.32 7.255 228 2896.12 7.247 68 2894.90 7.244 64 2892.61 7.238 79 2890.78 7.234 45 1449.28 3.627 1000
KBr disc
nujol mull
