PURPURIN(81-54-9) IR2

Product NamePURPURIN

CAS 81-54-9

Molecular FormulaC14H8O5

Molecular Weight256.21

InChIInChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

InChIKey BBNQQADTFFCFGB-UHFFFAOYSA-N

SmilesC1(O)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=C(O)C=C1O

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IR1

IR2

Mass

MS-NW-6518          
1,2,4-trihydroxyanthraquinone
C14H8O5             (Mass of molecular ion:    256)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      18.0       3.9
      28.0       1.7
      29.0       1.1
      38.0       1.3
      39.0       3.2
      42.0       1.2
      50.0       5.2
      51.0       5.4
      52.0       1.1
      53.0       4.3
      62.0       1.8
      63.0       5.2
      64.0       1.3
      65.0       1.4
      66.0       2.4
      67.0       1.0
      69.0       4.7
      71.0       1.0
      72.0       1.0
      74.0       4.4
      75.0       6.7
      76.0       6.5
      77.0       8.4
      78.0       1.3
      79.0       1.2
      86.0       1.8
      87.0       1.8
      88.0       1.1
      89.0       2.1
      91.0       1.2
      98.0       1.2
      99.0       1.6
     100.0       3.5
     101.0       5.0
     102.0      10.8
     103.0       2.7
     104.0       2.5
     105.0       7.3
     113.0       1.6
     114.0       2.5
     115.0       8.8
     116.0       2.6
     122.0       1.3
     125.0       1.9
     126.0      10.5
     127.0       2.6
     128.0       3.1
     129.0       2.7
     130.0       9.0
     131.0       3.6
     142.0       1.3
     143.0       1.6
     144.0       1.5
     153.0       1.0
     154.0       2.3
     155.0       1.0
     157.0       1.3
     158.0       3.2
     171.0       2.2
     172.0       1.4
     182.0       2.9
     183.0       1.0
     186.0       3.6
     199.0       1.9
     200.0       1.5
     227.0       2.5
     228.0      37.7
     229.0       5.7
     240.0       2.2
     255.0       1.7
     256.0     100.0
     257.0      15.6
     258.0       2.2

KBr disc