1,1'-Carbonyldiimidazole(530-62-1) MS

Product Name1,1'-Carbonyldiimidazole

CAS 530-62-1

Molecular FormulaC7H6N4O

Molecular Weight162.15

InChIInChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H

InChIKey PFKFTWBEEFSNDU-UHFFFAOYSA-N

SmilesC(N1C=NC=C1)(N1C=NC=C1)=O

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Mass

MS-KW-0104          
1,1'-carbonyldiimidazole
C7H6N4O             (Mass of molecular ion:    162)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      26.0       1.3
      28.0       4.7
      38.0       1.2
      39.0       3.6
      40.0      37.9
      41.0      10.6
      44.0       1.4
      52.0       1.4
      67.0       7.5
      68.0     100.0
      69.0       4.3
      95.0      28.6
      96.0       1.5
     120.0      38.0
     121.0       2.9
     135.0      11.4
     162.0      55.7
     163.0       6.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₆ N₄ O	0.035 g : 0.5 ml CDCl₃
1,1'-carbonyldiimidazole

    Assign.     Shift(ppm)

      A             8.212
      B             7.547
      C             7.251

     Hz     ppm     Int.

   3283.08   8.215    692
   3282.23   8.213    840
   3281.86   8.212    841
   3281.01   8.210    681
   3017.94   7.552    720
   3016.36   7.548   1000
   3014.89   7.544    728
   2899.05   7.254    749
   2898.32   7.253    799
   2897.34   7.250    789
   2896.61   7.248    731

in CDCl3