931-85-1

6-AZACYTOSINE(931-85-1) IR1

Product Name6-AZACYTOSINE

CAS 931-85-1

Molecular FormulaC3H4N4O

Molecular Weight112.09

InChIInChI=1S/C3H4N4O/c4-2-1-5-7-3(8)6-2/h1H,(H3,4,6,7,8)

InChIKey SVXNJCYYMRMXNM-UHFFFAOYSA-N

SmilesN1=CC(N)=NC(=O)N1

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¹HNMR

IR1

6-AZACYTOSINE(931-85-1) IR1
Mass

MS-NW-7063          
5-imino-4,5-dihydro-1,2,4-triazin-3(2H)-one
C3H4N4O             (Mass of molecular ion:    112)

   Source Temperature: 210 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      13.0       2.3
      14.0       2.5
      15.0       1.2
      16.0       1.2
      17.0       2.2
      18.0       9.6
      27.0       6.5
      28.0      24.5
      29.0       7.6
      38.0       1.6
      39.0       5.0
      40.0      10.9
      41.0      23.8
      42.0      34.1
      43.0      16.1
      44.0       4.1
      53.0       4.1
      54.0       1.3
      55.0      15.3
      56.0      17.6
      57.0       1.0
      67.0       5.7
      68.0       2.2
      69.0      15.6
      70.0       1.2
      84.0      10.9
     111.0       3.3
     112.0     100.0
     113.0       6.3

90 MHz in DMSO-d6

6-AZACYTOSINE(931-85-1) IR1

¹H NMR	89.56 MHz
C₃ H₄ N₄ O	0.030 g : 0.5 ml DMSO-d₆
5-imino-4,5-dihydro-1,2,4-triazin-3(2H)-one

    Assign.     Shift(ppm)

      A            11.93
      B             7.69
      C             7.361

     Hz     ppm     Int.

   1068.02  11.926     64
    688.99   7.694    194
    659.33   7.362   1000

KBr disc

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