5-Fluorouracil(51-21-8) MS

Product Name5-Fluorouracil

CAS 51-21-8

Molecular FormulaC4H3FN2O2

Molecular Weight130.08

InChIInChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

InChIKey GHASVSINZRGABV-UHFFFAOYSA-N

SmilesC1(=O)NC=C(F)C(=O)N1

Request For Quotation

Mass

MS-NW-5016          
5-fluoro-2,4(1H,3H)-pyrimidinedione
C4H3FN2O2           (Mass of molecular ion:    130)

   Source Temperature: 130 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      17.0       2.0
      18.0       8.8
      26.0       1.0
      27.0       2.9
      28.0      46.9
      29.0       1.4
      31.0       9.7
      32.0       3.1
      38.0       1.5
      39.0       2.1
      40.0       1.8
      41.0       1.8
      42.0       1.6
      43.0       5.7
      44.0       7.1
      51.0       1.1
      53.0       1.4
      57.0       1.7
      58.0       7.4
      59.0      10.0
      60.0      34.1
      61.0       1.1
      70.0       3.1
      74.0       1.4
      80.0       1.6
      86.0       1.6
      87.0      42.5
      88.0       6.0
     130.0     100.0
     131.0       5.7

parameter in DMSO-d6+HCl

¹H NMR	300 MHz
C₄ H₃ F N₂ O₂	12 % in DMSO-d₆+HCl
5-fluoro-2,4(1H,3H)-pyrimidinedione

    Parameter     ppm  Hz

      D(A)         7.73
      D(B)        11.46
       J(A,B)          5.9
       J(A,X)          6.1
       J(B,X)          0.0
     
      D(C)        10.70
     
     KOKKO,J.P. ET AL. J.AM.CHEM.SOC. 84, 1042 (1962)
     ACLIDIFIED BY PASSING ONE BUBBLE OF ANHYDROVS HCL THROUGH THE SAMPLE.

     Hz     ppm     Int.

   3440.95  11.470    501
   3435.11  11.450    506
   3210.00  10.700   1000
   2324.98   7.750    255
   2319.00   7.730    482
   2313.03   7.710    253

KBr disc