82032-43-7

5-羟甲基咪唑-4-甲酸甲酯(82032-43-7)质谱(MS)

产品名称:5-羟甲基咪唑-4-甲酸甲酯

CAS:82032-43-7

分子式:C6H8N2O3

分子量: 156.14

InChI:InChI=1S/C6H8N2O3/c1-11-6(10)5-4(2-9)7-3-8-5/h3,9H,2H2,1H3,(H,7,8)

InChIKey: RRNBWPNDHRAYBV-UHFFFAOYSA-N

Smiles:C1NC(C(OC)=O)=C(CO)N=1

¹HNMR

IR1

IR2

Mass

MS-IW-6659          
methyl 5-hydroxymethyl-4-imidazolecarboxylate
C6H8N2O3            (Mass of molecular ion:    156)

   Source Temperature: 170 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       7.8
      17.0       2.0
      18.0      10.2
      26.0       1.0
      27.0       1.2
      28.0       9.3
      29.0       2.6
      31.0       3.5
      39.0       2.0
      40.0       6.4
      41.0       3.9
      42.0       8.5
      43.0       1.1
      44.0       1.6
      45.0       1.2
      52.0       5.4
      53.0       4.9
      54.0       1.3
      59.0       1.3
      67.0       5.6
      68.0       9.9
      69.0       6.1
      70.0       2.7
      79.0       4.0
      80.0       2.1
      94.0       1.1
      95.0      34.2
      96.0      25.0
      97.0       5.8
     107.0      16.8
     108.0       2.0
     109.0       2.6
     121.0       1.5
     123.0      48.0
     124.0     100.0
     125.0      14.1
     126.0       1.3
     127.0      14.1
     128.0       1.0
     139.0       1.8
     141.0       4.0
     155.0       9.1
     156.0      30.1
     157.0       4.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₈ N₂ O₃	0.041 g : 0.5 ml DMSO-d₆
methyl 5-hydroxymethyl-4-imidazolecarboxylate

    Assign.     Shift(ppm)

      A            12.7
      B             7.67
      C             5.4
      D             4.77
      E             3.755

     Hz     ppm     Int.

   5063.03  12.669     29
   3063.38   7.666    112
   2177.65   5.449     34
   1904.99   4.767    178
   1904.57   4.766    178
   1887.26   4.723     44
   1884.48   4.716     35
   1881.92   4.709     30
   1881.27   4.708     28
   1878.71   4.701     24
   1876.79   4.697     21
   1876.36   4.696     22
   1500.92   3.756   1000

KBr disc