Roxarsone (121-19-7) MS
Molecular FormulaC6H6AsNO6
Molecular Weight263.04
InChIInChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
InChIKey XMVJITFPVVRMHC-UHFFFAOYSA-N
Smiles[As](C1=CC=C(O)C([N+]([O-])=O)=C1)(O)(O)=O
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MassMS-NW-1827 (4-hydroxy-3-nitrophenyl)arsonic acid C6H6AsNO6 (Mass of molecular ion: 263)
Source Temperature: 250 °C Sample Temperature: 310 °C Direct, 75 eV
12.0 1.4 16.0 5.1 17.0 12.3 18.0 54.9 22.0 1.3 26.0 2.9 27.0 6.7 28.0 26.5 29.0 1.1 30.0 11.0 37.0 1.4 38.0 4.0 39.0 12.5 43.0 1.0 44.0 100.0 45.0 1.5 50.0 1.8 51.0 4.4 52.0 2.5 53.0 3.6 54.0 1.3 62.0 1.7 63.0 8.3 64.0 7.3 65.0 12.4 66.0 1.2 67.0 1.0 78.0 2.0 81.0 6.3 91.0 1.1 92.0 2.4 93.0 3.9 94.0 1.6 106.0 1.2 109.0 6.7 122.0 2.4 139.0 22.4 140.0 1.5 289.0 1.2 396.0 2.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H6 As N O6 0.041 g : 0.5 ml DMSO-d6 (4-hydroxy-3-nitrophenyl)arsonic acid 
Assign. Shift(ppm)
A 9.5 B 8.218 C 7.876 D 7.371
Hz ppm Int.3803.25 9.517 67 3285.37 8.221 996 3283.69 8.217 1000 3153.23 7.890 460 3151.55 7.886 452 3144.68 7.869 497 3143.01 7.865 479 2950.13 7.382 806 2941.59 7.361 755
DMSO-d6
KBr disc
nujol mull
