CID 57370284

1604-54-2

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

2
Patents

291.07184 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.079116 159.9
[M+Na]+ 314.061058 166.0
[M-H]- 290.064564 158.2
[M+NH4]+ 309.105663 174.1
[M+K]+ 330.034998 164.1
[M+H-H2O]+ 274.069100 151.2
[M+HCOO]- 336.070041 176.6
[M+CH3COO]- 350.085691 199.6
[M+Na-2H]- 312.046506 161.2
[M]+ 291.07129142 156.8
[M]- 291.07238858 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

patents stripe