51481-61-9

西咪替丁(51481-61-9)質(zhì)譜(MS)

產(chǎn)品名稱:西咪替丁

CAS:51481-61-9

分子式:C10H16N6S

分子量: 252.34

InChI:InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N

Smiles:N(C#N)C(=NC)NCCSCC1NC=NC=1C

Mass

MS-IW-3607          
cimetidine
C10H16N6S           (Mass of molecular ion:    252)

   Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       2.8
      26.0       3.2
      27.0       3.7
      28.0       9.5
      29.0       1.4
      30.0      19.7
      31.0       1.1
      32.0       1.3
      39.0       2.3
      40.0       2.5
      41.0      10.5
      42.0      17.7
      43.0       4.2
      44.0       9.4
      45.0       3.3
      46.0       1.2
      47.0       1.2
      51.0       1.1
      52.0       4.0
      53.0      10.9
      54.0       9.7
      55.0       7.1
      56.0       4.8
      57.0      26.8
      58.0       3.2
      59.0       6.2
      60.0       3.7
      61.0       2.2
      62.0       1.0
      66.0       1.0
      67.0       5.3
      68.0      12.3
      69.0      10.9
      70.0       2.2
      71.0       1.4
      72.0       1.4
      73.0       4.6
      74.0       1.4
      76.0       3.1
      80.0       1.6
      81.0       4.8
      82.0      30.6
      83.0      14.9
      84.0       2.2
      85.0       1.6
      86.0       1.1
      87.0       1.3
      94.0      14.8
      95.0     100.0
      96.0      94.4
      97.0      14.3
      98.0      18.7
      99.0      45.1
     100.0       3.7
     101.0       1.6
     102.0       2.0
     109.0       1.2
     110.0       1.6
     111.0      40.5
     112.0      13.5
     113.0       1.1
     115.0       3.6
     116.0       2.0
     117.0       2.3
     121.0       1.5
     123.0       1.5
     124.0       2.0
     125.0      39.8
     126.0      67.0
     127.0      50.4
     128.0      21.9
     129.0       3.2
     130.0       1.4
     142.0       1.9
     157.0      25.3
     158.0      24.8
     159.0       5.1
     160.0       1.4
     206.0       2.8
     219.0       1.5
     252.0      59.5
     253.0       9.1
     254.0       3.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₆ N₆ S	0.039 g : 0.5 ml DMSO-d₆
cimetidine

    Assign.     Shift(ppm)

      A            11.9
      B             7.482
      C             7.3
      D             7.18
      E             3.650
      F             3.310
      G             2.704
      J             2.567
      K             2.133
     
     ASSIGNED BY H-H COSY.
     J(C,G)=4.6HZ

     Hz     ppm     Int.

   2869.30   7.180     61
   1459.47   3.652    433
   1333.82   3.338     68
   1331.44   3.332     43
   1327.41   3.322    138
   1319.17   3.301    142
   1313.30   3.287     77
   1083.06   2.711    601
   1078.48   2.699    597
   1033.43   2.586    149
   1025.92   2.568    189
   1018.77   2.550    140
    853.37   2.136   1000

KBr disc