CINOXACIN(28657-80-9) MS
Product NameCINOXACIN
CAS28657-80-9
Molecular FormulaC12H10N2O5
Molecular Weight262.22
InChIInChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)
InChIKey VDUWPHTZYNWKRN-UHFFFAOYSA-N
SmilesN1(CC)C2C(=CC3OCOC=3C=2)C(=O)C(C(O)=O)=N1
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MassMS-IW-3768 1-ethyl-6,7-methylenedioxy-4-oxo-1,4-dihydro-3-cinnolinecarboxylic acid C12H10N2O5 (Mass of molecular ion: 262)
Source Temperature: 180 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.1 18.0 4.9 27.0 5.8 28.0 4.0 29.0 6.6 38.0 1.1 39.0 4.6 41.0 1.0 42.0 1.6 44.0 5.7 45.0 1.4 50.0 5.7 51.0 4.8 52.0 6.9 53.0 9.7 54.0 2.9 55.0 3.2 61.0 2.2 62.0 5.2 63.0 6.4 64.0 3.1 65.0 4.4 66.0 1.4 67.0 1.4 68.0 3.8 69.0 2.5 74.0 2.0 75.0 3.0 76.0 7.7 77.0 8.8 78.0 5.8 79.0 2.9 80.0 1.9 87.5 2.3 88.0 2.8 89.0 1.2 90.0 5.6 91.0 2.1 92.0 1.8 93.0 1.0 102.0 2.2 103.0 2.4 104.0 8.8 105.0 5.6 106.0 2.9 117.0 1.6 118.0 2.8 119.0 2.3 120.0 5.3 121.0 2.6 131.0 3.1 132.0 5.5 133.0 2.4 134.0 5.2 135.0 3.9 136.0 1.1 146.0 1.6 147.0 2.1 148.0 8.4 149.0 4.0 160.0 2.0 161.0 4.0 162.0 23.5 163.0 20.4 164.0 2.5 171.0 5.6 172.0 1.0 173.0 1.5 174.0 2.2 175.0 3.5 176.0 26.8 177.0 3.3 188.0 1.2 189.0 6.6 190.0 100.0 191.0 12.9 192.0 1.7 201.0 1.2 203.0 5.2 211.0 1.2 217.0 2.0 218.0 29.6 219.0 4.1 262.0 31.6 263.0 4.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H10 N2 O5 saturated in DMSO-d6 1-ethyl-6,7-methylenedioxy-4-oxo-1,4-dihydro-3-cinnolinecarboxylic acid 
Assign. Shift(ppm)
A 15.30 B 7.795 C 7.573 D 6.371 E 4.693 F 1.443 ASSIGNED BY C-H COSY.
Hz ppm Int.3115.48 7.796 499 3026.86 7.574 635 3025.15 7.570 28 2546.39 6.372 1000 2542.72 6.363 25 1886.72 4.721 76 1879.64 4.704 252 1875.98 4.695 25 1872.31 4.685 258 1865.23 4.668 82 584.23 1.462 295 576.90 1.444 776 572.75 1.434 34 569.82 1.426 307
KBr disc
nujol mull
