Clemastine fumarate(14976-57-9) IR2

Molecular FormulaC25H30ClNO5

Molecular Weight459.96

InChIInChI=1/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/s3

InChIKey PMGQWSIVQFOFOQ-OAGGAJFCNA-N

Smiles[C@@](C)(OCC[C@H]1CCCN1C)(C1C=CC=CC=1)C1=CC=C(Cl)C=C1.C(/C(=O)O)=C\C(=O)O |&1:0,5,r|

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IR1

IR2

Mass

MS-IW-6354          
clemastine fumarate
C21H26ClNO C4H4O4   (Mass of molecular ion:    343)

   Source Temperature: 170 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       2.8
      26.0       1.9
      27.0       2.0
      28.0       1.0
      39.0       1.1
      41.0       1.5
      42.0       4.8
      43.0       1.4
      44.0       1.4
      45.0       2.3
      51.0       1.9
      53.0       1.7
      54.0       1.9
      55.0       1.5
      63.0       1.3
      70.0       1.5
      75.0       2.1
      76.0       7.6
      76.5       1.0
      77.0       3.6
      78.0       1.0
      80.0       1.0
      81.0       2.0
      82.0       3.7
      83.0       1.3
      84.0     100.0
      85.0       6.5
      88.0       5.8
      89.0       8.0
      89.5       1.6
      94.0       2.2
      98.0      11.3
      99.0       3.2
     101.0       1.9
     102.0       2.2
     103.0       2.6
     105.0       1.4
     106.0       1.6
     107.0       2.5
     108.0       1.8
     109.0       1.7
     110.0       1.6
     111.0       1.0
     112.0       1.1
     116.0       4.2
     128.0      54.1
     129.0       4.7
     137.0       1.5
     139.0       1.8
     151.0       2.0
     152.0       2.3
     165.0       2.8
     176.0       4.7
     177.0       5.3
     178.0      31.5
     179.0      42.2
     180.0       7.8
     199.0       5.2
     201.0       2.8
     213.0       1.9
     214.0      37.0
     215.0       9.6
     216.0      13.4
     217.0       4.2

KBr disc