64-55-1

美布氨酯(64-55-1)质谱(MS)

产品名称:美布氨酯

CAS:64-55-1

分子式:C10H20N2O4

分子量: 232.28

InChI:InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)

InChIKey: LEROTMJVBFSIMP-UHFFFAOYSA-N

Smiles:C(OC(=O)N)C(C)(C(C)CC)COC(=O)N

Mass

MS-IW-4009          
2-sec-butyl-2-methyltrimethylene dicarbamate
C10H20N2O4          (Mass of molecular ion:    232)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.2
      17.0       2.4
      18.0      13.7
      27.0       6.0
      28.0       4.2
      29.0      19.3
      30.0       1.3
      31.0       8.3
      39.0       6.5
      40.0       1.2
      41.0      42.4
      42.0       8.6
      43.0      57.8
      44.0      14.0
      45.0       9.0
      46.0       1.9
      53.0       4.2
      54.0       4.2
      55.0      82.6
      56.0      15.3
      57.0      43.2
      58.0       5.0
      59.0      15.2
      62.0      32.7
      67.0       5.6
      68.0       3.6
      69.0      56.8
      70.0      40.1
      71.0      46.7
      72.0      56.4
      73.0      16.2
      74.0       1.4
      75.0      16.5
      76.0       1.0
      79.0       1.8
      81.0       7.4
      82.0       3.8
      83.0      16.8
      84.0       9.1
      85.0       6.3
      89.0       1.4
      92.0       2.7
      95.0      14.6
      96.0       2.3
      97.0     100.0
      98.0      57.7
      99.0       9.4
     100.0       3.1
     110.0      17.8
     111.0       2.5
     113.0       1.1
     114.0       3.7
     115.0      15.1
     116.0       3.0
     128.0       7.3
     132.0       2.2
     135.0       1.2
     158.0      17.6
     159.0       1.7
     175.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₂₀ N₂ O₄	0.045 g : 0.5 ml CDCl₃
2-sec-butyl-2-methyltrimethylene dicarbamate

    Assign.     Shift(ppm)

      A             5.2
      B     *1      4.004
      C     *1      3.986
      D     *1      3.983
      E     *1      3.946
      F             1.539
      G             1.425
      J             0.97
      K             0.904
      L             0.866
      M             0.822
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   2079.96   5.205     33
   1609.13   4.027     55
   1600.34   4.005    120
   1598.39   4.000    256
   1593.99   3.989    248
   1589.48   3.978    243
   1583.13   3.962     66
   1579.96   3.954    226
   1569.21   3.927     85
    569.95   1.427     38
    566.28   1.417     31
    397.34   0.995     31
    391.11   0.979     31
    386.60   0.968     32
    384.28   0.962     32
    373.90   0.936     36
    367.31   0.920    225
    360.35   0.902    299
    353.27   0.884    128
    352.05   0.881     96
    349.49   0.875    398
    342.65   0.858    372
    328.49   0.822   1000

in CDCl3