5-BROMOVERATRALDEHYDE(6948-30-7) ¹³C NMR

Product Name5-BROMOVERATRALDEHYDE

CAS 6948-30-7

Molecular FormulaC9H9BrO3

Molecular Weight245.07

InChIInChI=1S/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3

InChIKey ICVODPFGWCUVJC-UHFFFAOYSA-N

SmilesC(=O)C1=CC(OC)=C(OC)C(Br)=C1

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Mass

MS2014-05009CW      
5-bromoveratraldehyde
C9H9BrO3            (Mass of molecular ion:    244)

   Source Temperature: 240 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      28.0      23.0
      29.0       1.2
      32.0       5.6
      39.0       1.2
      50.0       5.4
      51.0       6.8
      53.0       2.6
      61.0       1.5
      62.0       3.6
      63.0       4.1
      65.0       5.1
      66.0       2.7
      74.0       2.0
      75.0       3.9
      76.0       2.9
      77.0       5.3
      78.0       1.9
      79.0       6.4
      90.0       1.1
      91.0       1.5
      92.0       1.6
      93.0       3.3
      94.0      26.7
      95.0       1.8
     105.0       2.1
     107.0       3.9
     119.0       2.3
     120.0       1.1
     121.0       3.3
     122.0       4.8
     129.0       2.1
     130.0       1.2
     131.0       2.2
     132.0       1.0
     135.0       6.0
     143.0       2.1
     145.0       2.0
     149.0       1.6
     150.0       2.7
     155.0       2.4
     157.0       4.0
     158.0       3.3
     159.0       2.1
     160.0       3.1
     170.0       1.4
     172.0       1.5
     173.0       9.3
     175.0       8.8
     183.0       1.1
     185.0       2.2
     186.0       1.0
     187.0       1.4
     197.0       2.3
     199.0       3.5
     200.0       3.4
     201.0       3.6
     202.0       2.7
     203.0       2.4
     229.0      24.9
     230.0       2.7
     231.0      23.7
     232.0       2.1
     243.0      17.1
     244.0     100.0
     245.0      26.5
     246.0      98.5
     247.0       9.8
     248.0       1.0

in CDCl3