KHELLIN(82-02-0) MS

Product NameKHELLIN

CAS 82-02-0

Molecular FormulaC14H12O5

Molecular Weight260.24

InChIInChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

InChIKey HSMPDPBYAYSOBC-UHFFFAOYSA-N

SmilesC1(C)OC2=C(OC)C3OC=CC=3C(OC)=C2C(=O)C=1

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Mass

MS-IW-9456          
4,9-dimethoxy-7-methylfuro(3,2-g)chromen-5-one
C14H12O5            (Mass of molecular ion:    260)

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

      15.0       4.2
      18.0       2.6
      27.0       2.5
      28.0       5.9
      29.0       2.0
      37.0       1.3
      38.0       5.0
      39.0       8.9
      40.0       2.0
      43.0      12.1
      50.0       2.6
      51.0       5.8
      52.0       1.3
      53.0       4.5
      55.0       1.7
      59.0       1.0
      61.0       2.8
      62.0       5.0
      63.0       5.1
      64.0       1.4
      65.0       3.8
      66.0       9.2
      67.0       8.7
      68.0       2.2
      69.0       2.4
      73.0       1.7
      74.0       2.9
      75.0       3.8
      76.0       2.1
      77.0       8.3
      78.0       2.9
      79.0       2.3
      80.0       1.0
      81.0       4.2
      83.0       2.2
      86.0       1.4
      87.0       3.2
      88.0       1.1
      89.0       3.2
      90.0       4.5
      91.0       3.7
      92.0       3.6
      93.0       3.1
      94.0       6.3
      95.0       5.3
     101.0       3.3
     102.0       3.8
     103.0       1.7
     104.0       1.2
     105.0      14.0
     106.0       3.4
     107.0       1.1
     109.0       1.7
     115.0       2.0
     116.0       1.3
     117.0       1.6
     118.0       3.6
     119.0       5.2
     120.0       1.2
     121.0       2.7
     122.0       1.8
     123.0       1.6
     130.0       7.5
     130.5       1.1
     131.0       1.9
     132.0       1.4
     133.0       2.8
     134.0       4.9
     143.0       1.1
     145.0       1.5
     146.0       1.6
     147.0      11.8
     148.0       1.6
     149.0       3.3
     150.0       3.1
     151.0       1.5
     153.0       2.4
     159.0       1.7
     160.0       2.7
     161.0       4.8
     162.0       4.1
     163.0       1.7
     171.0       1.4
     173.0       3.3
     174.0       2.8
     175.0      13.4
     176.0       2.0
     177.0      19.1
     178.0       2.1
     184.0       1.4
     186.0       1.0
     187.0       2.0
     188.0       1.0
     189.0      29.2
     190.0       5.0
     191.0       1.8
     199.0       1.1
     201.0       4.6
     202.0       6.0
     203.0       1.6
     205.0       5.0
     214.0       3.5
     215.0       6.8
     216.0      78.8
     217.0      47.4
     218.0       6.3
     219.0       1.0
     227.0       7.9
     228.0       2.4
     229.0       2.0
     230.0       4.9
     231.0      39.6
     232.0       5.9
     243.0       2.4
     244.0       2.9
     245.0     100.0
     246.0      14.6
     247.0       2.1
     259.0       4.8
     260.0      89.9
     261.0      15.7
     262.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₂ O₅	0.040 g : 0.5 ml CDCl₃
4,9-dimethoxy-7-methylfuro(3,2-g)chromen-5-one

    Assign.     Shift(ppm)

      A             7.639
      B             7.023
      C             6.062
      D             4.199
      E             4.064
      F             2.400

     Hz     ppm     Int.

   3054.32   7.643    206
   3052.12   7.637    208
   2808.11   7.027    208
   2805.91   7.021    201
   2423.22   6.064    165
   2422.49   6.062    169
   1678.10   4.199   1000
   1624.15   4.064    969
    959.59   2.402    534
    958.86   2.400    533

in CDCl3