CID 57370284

N-trifluoroacetyl-l-tyrosine methyl ester

Structural Information

Molecular Formula
C12H12F3NO4
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C12H12F3NO4/c1-20-10(18)9(16-11(19)12(13,14)15)6-7-2-4-8(17)5-3-7/h2-5,9,17H,6H2,1H3,(H,16,19)/t9-/m0/s1
InChIKey
RPUGHMMKNNBUQA-VIFPVBQESA-N
Compound name
methyl (2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.07184 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07912 159.9
[M+Na]+ 314.06106 166.0
[M-H]- 290.06456 158.2
[M+NH4]+ 309.10566 174.1
[M+K]+ 330.03500 164.1
[M+H-H2O]+ 274.06910 151.2
[M+HCOO]- 336.07004 176.6
[M+CH3COO]- 350.08569 199.6
[M+Na-2H]- 312.04651 161.2
[M]+ 291.07129 156.8
[M]- 291.07239 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.