6635-20-7

5-Nitrovanillin(6635-20-7) MS

Product Name5-Nitrovanillin

CAS 6635-20-7

Molecular FormulaC8H7NO5

Molecular Weight197.14

InChIInChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3

InChIKey ZEHYRTJBFMZHCY-UHFFFAOYSA-N

SmilesC(=O)C1=CC([N+]([O-])=O)=C(O)C(OC)=C1

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5-Nitrovanillin(6635-20-7) MS
Mass

MS-IW-1771          
4-hydroxy-3-methoxy-5-nitrobenzaldehyde
C8H7NO5             (Mass of molecular ion:    197)

   Source Temperature: 160 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      28.0       1.3
      29.0       1.9
      30.0       1.2
      37.0       1.0
      38.0       1.3
      39.0       3.2
      41.0       1.3
      49.0       1.0
      50.0       5.3
      51.0      11.4
      52.0       3.6
      53.0       6.9
      54.0       1.1
      55.0       1.7
      61.0       1.3
      62.0       3.4
      63.0       3.8
      64.0       2.0
      65.0      11.7
      66.0       3.9
      67.0       1.7
      68.0       1.5
      69.0       1.2
      77.0       4.1
      78.0       2.1
      79.0      12.8
      80.0       3.4
      81.0       1.4
      91.0       2.3
      92.0       1.4
      93.0       3.4
      94.0       1.3
      95.0       1.0
      96.0       1.4
     107.0       4.1
     108.0       2.5
     109.0       2.5
     119.0       1.7
     120.0       1.7
     121.0       4.4
     122.0       7.3
     123.0       1.0
     135.0      20.3
     136.0      13.9
     137.0       5.4
     149.0      14.0
     150.0       8.2
     151.0       2.1
     152.0       7.0
     154.0       1.5
     167.0       1.9
     179.0       7.1
     180.0      37.7
     181.0       4.4
     182.0       1.0
     196.0      12.4
     197.0     100.0
     198.0       9.4
     199.0       1.4

400 MHz in DMSO-d6

5-Nitrovanillin(6635-20-7) MS

¹H NMR	399.65 MHz
C₈ H₇ N O₅	0.037 g : 0.5 ml DMSO-d₆
4-hydroxy-3-methoxy-5-nitrobenzaldehyde

    Assign.     Shift(ppm)

      A             9.881
      B             8.106
      C             7.633
      D             3.985

     Hz     ppm     Int.

   3949.28   9.882    551
   3240.36   8.108    233
   3238.68   8.104    234
   3051.61   7.636    193
   3049.77   7.632    188
   1592.56   3.985   1000

DMSO-d6