4-Nitrobenzyl hydrogen malonate(77359-11-6) MS
Product Name4-Nitrobenzyl hydrogen malonate
CAS77359-11-6
Molecular FormulaC10H9NO6
Molecular Weight239.18
InChIInChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)
InChIKey RIGFMUNSTCPGNP-UHFFFAOYSA-N
SmilesC(OCC1=CC=C([N+]([O-])=O)C=C1)(=O)CC(O)=O
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MassMS-IW-7575 4-nitrobenzyl hydrogen malonate C10H9NO6 (Mass of molecular ion: 239)
Source Temperature: 160 °C Sample Temperature: 170 °C Direct, 75 eV
14.0 3.0 15.0 1.1 18.0 4.6 27.0 1.4 28.0 5.9 29.0 1.6 30.0 5.5 31.0 1.2 38.0 1.0 39.0 3.8 40.0 1.0 41.0 4.2 42.0 25.1 43.0 41.3 44.0 53.1 45.0 1.6 50.0 4.7 51.0 9.1 52.0 2.7 53.0 1.7 60.0 4.3 62.0 1.5 63.0 5.8 64.0 1.9 65.0 1.5 66.0 1.0 74.0 1.7 75.0 2.1 76.0 3.4 77.0 20.7 78.0 13.4 79.0 5.1 87.0 4.7 89.0 33.6 90.0 6.3 91.0 1.4 92.0 1.2 94.0 2.8 104.0 1.2 105.0 5.5 106.0 18.1 107.0 10.2 108.0 6.0 120.0 1.5 121.0 2.2 122.0 2.7 123.0 1.0 124.0 3.3 125.0 1.2 135.0 4.2 136.0 21.8 137.0 3.5 150.0 2.8 151.0 2.5 152.0 19.7 153.0 100.0 154.0 8.4 193.0 2.3 195.0 19.1 196.0 2.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H9 N O6 0.042 g : 0.5 ml DMSO-d6 4-nitrobenzyl hydrogen malonate 
Assign. Shift(ppm)
A 12.9 B 8.242 C 7.668 D 5.316 E 3.539
Hz ppm Int.5162.61 12.918 93 3301.21 8.261 61 3298.85 8.255 366 3296.93 8.250 149 3292.02 8.238 138 3290.09 8.233 407 3287.53 8.227 65 3069.79 7.682 60 3067.43 7.676 325 3066.79 7.674 304 3065.30 7.670 147 3058.46 7.653 332 2124.87 5.317 650 1414.59 3.540 1000 1410.74 3.530 43
in DMSO-d6
KBr disc
nujol mull
