108-53-2

Isocytosine(108-53-2) IR2

Product NameIsocytosine

CAS 108-53-2

Molecular FormulaC4H5N3O

Molecular Weight111.1

InChIInChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)

InChIKey XQCZBXHVTFVIFE-UHFFFAOYSA-N

SmilesC1(N)NC=CC(=O)N=1

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Isocytosine(108-53-2) IR2
Mass

MS-NW-6938          
2-amino-4-pyrimidinol
C4H5N3O             (Mass of molecular ion:    111)

   Source Temperature: 200 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      14.0       1.0
      18.0       3.8
      26.0       1.6
      27.0       2.6
      28.0      12.6
      29.0       2.1
      38.0       2.2
      39.0       3.6
      40.0      11.8
      41.0       8.5
      42.0      15.7
      43.0      38.7
      44.0       2.3
      51.0       1.0
      52.0       1.6
      53.0       2.9
      55.0       2.2
      56.0       4.2
      66.0       1.8
      67.0       6.1
      68.0       7.0
      69.0      10.1
      70.0      33.7
      71.0       1.4
      82.0       1.1
      83.0      20.6
      84.0       2.2
      94.0       2.5
      95.0       3.2
     111.0     100.0
     112.0       6.0

400 MHz in DMSO-d6

Isocytosine(108-53-2) IR2

¹H NMR	399.65 MHz
C₄ H₅ N₃ O	0.038 g : 0.5 ml DMSO-d₆
2-amino-4-pyrimidinol

    Assign.     Shift(ppm)

      A            11.
      B             7.536
      C             6.8
      D             5.535

     Hz     ppm     Int.

   3015.29   7.545    905
   3008.69   7.529    917
   3004.11   7.517     23
   2731.38   6.835     36
   2215.40   5.544   1000
   2208.80   5.527    991

in DMSO-d6