Adenine(73-24-5) MS

Product NameAdenine

CAS 73-24-5

Molecular FormulaC5H5N5

Molecular Weight135.13

InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N

SmilesN1C2C(=NC=NC=2N)NC=1

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Mass

MS-NW-8155          
adenine
C5H5N5              (Mass of molecular ion:    135)

   Source Temperature: 180 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       2.0
      18.0      12.0
      27.0       2.2
      28.0      21.8
      29.0       5.3
      38.0       2.1
      39.0       2.3
      40.0       1.9
      43.0       5.3
      53.0       7.4
      54.0      13.7
      55.0       2.4
      56.0       2.1
      65.0       2.1
      66.0       7.1
      67.0       2.3
      70.0       4.0
      80.0       3.7
      81.0      12.2
      92.0       1.7
     107.0       2.1
     108.0      32.0
     109.0       1.9
     119.0       1.1
     134.0       2.7
     135.0     100.0
     136.0       7.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₅ N₅	0.034 g : 0.5 ml CDCl₃
adenine

    Assign.     Shift(ppm)

      A            12.8
      B             8.138
      C             8.113
      D             7.09

     Hz     ppm     Int.

    728.88   8.139   1000
    726.66   8.114    903
    723.75   8.082     76
    723.33   8.077     75
    721.11   8.052     51
    719.65   8.036     38
    635.23   7.093    304

in DMSO-d6