5-NITROBARBITURIC ACID(480-68-2) MS

Product Name5-NITROBARBITURIC ACID

CAS 480-68-2

Molecular FormulaC4H3N3O5

Molecular Weight173.08

InChIInChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)

InChIKey ABICJYZKIYUWEE-UHFFFAOYSA-N

SmilesC1(=O)NC(=O)C([N+]([O-])=O)C(=O)N1

Request For Quotation

¹³CNMR

IR1

IR2

Mass

MS-NW-4992          
5-nitrobarbituric acid
C4H3N3O5 3H2O       (Mass of molecular ion:    173)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      12.0       2.9
      14.0       2.3
      15.0       4.4
      16.0       4.7
      17.0       7.9
      18.0      37.8
      22.0       1.0
      26.0       4.3
      27.0      20.4
      28.0      43.1
      29.0      12.8
      30.0      47.5
      38.0       1.1
      40.0       1.3
      41.0       3.2
      42.0      18.1
      43.0     100.0
      44.0      77.4
      45.0       1.5
      46.0      18.9
      52.0       1.8
      53.0       1.7
      54.0       8.1
      55.0       2.5
      56.0       4.3
      68.0       2.2
      69.0       1.7
      70.0      29.7
      71.0       6.7
      85.5      10.8
      86.5       1.2
     113.0       3.2
     114.0       5.0
     140.0       1.2
     142.0      10.0
     143.0       1.7
     156.0       4.4
     157.0       6.5
     173.0      17.5

in D2O

in DMSO-d6