1145-56-8

CHLOROACETYL-L-TYROSINE(1145-56-8) MS

Product NameCHLOROACETYL-L-TYROSINE

CAS 1145-56-8

Molecular FormulaC11H12ClNO4

Molecular Weight257.67

InChIInChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m0/s1

InChIKey GDOGSOZOUAVIFX-VIFPVBQESA-N

SmilesC(O)(=O)[C@H](CC1=CC=C(O)C=C1)NC(CCl)=O

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CHLOROACETYL-L-TYROSINE(1145-56-8) MS
Mass

MS-NW-2480          
N-chloroacetyl-L-tyrosine
C11H12ClNO4         (Mass of molecular ion:    257)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      18.0       3.3
      27.0       1.4
      28.0       2.6
      36.0       9.5
      38.0       3.0
      39.0       2.1
      42.0       1.2
      43.0       3.2
      44.0       1.1
      49.0       1.1
      51.0       1.8
      52.0       1.2
      53.0       1.3
      65.0       1.0
      77.0       6.8
      78.0       2.3
      79.0       1.3
      91.0       1.6
     106.0       1.2
     107.0     100.0
     108.0       9.2
     133.0       4.0
     134.0       1.1
     135.0       1.4
     136.0       1.4
     147.0       1.3
     163.0       1.4
     164.0      25.6
     165.0       2.6
     203.0       1.1
     221.0       1.0

400 MHz in DMSO-d6

CHLOROACETYL-L-TYROSINE(1145-56-8) MS

¹H NMR	399.65 MHz
C₁₁ H₁₂ Cl N O₄	0.041 g : 0.5 ml DMSO-d₆
N-chloroacetyl-L-tyrosine

    Assign.     Shift(ppm)

      A     *1     13.
      B     *1      9.
      C             8.43
      D             7.004
      E             6.664
      F             4.375
      G             4.071
      J     *2      2.958
      K     *2      2.810
     
     J(C,F)=8.1HZ
     J(J,K)=-13.9HZ
     J(F,J)=4.9HZ
     J(F,K)=8.8HZ

     Hz     ppm     Int.

   3373.64   8.442    153
   3365.52   8.422    156
   2803.75   7.016    335
   2795.20   6.995    385
   2670.41   6.682     62
   2667.85   6.676    410
   2661.22   6.659    135
   2659.30   6.655    391
   1759.90   4.404     48
   1754.77   4.391     62
   1751.35   4.383     97
   1746.44   4.370     93
   1743.23   4.362     68
   1738.32   4.350     51
   1626.99   4.072   1000
   1193.00   2.986     68
   1188.08   2.973     73
   1179.11   2.951    103
   1174.19   2.939     98
   1133.17   2.836    100
   1124.41   2.814    101
   1119.28   2.801     74
   1110.52   2.779     67

in DMSO-d6