CID 24764430

4-(2,2,2-trifluoroethyl)-l-phenylalanine

Structural Information

Molecular Formula
C11H12F3NO2
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)CC(F)(F)F
InChI
InChI=1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
InChIKey
VXIZYDKGLBPCAQ-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.08202 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08930 151.4
[M+Na]+ 270.07124 157.9
[M-H]- 246.07474 149.2
[M+NH4]+ 265.11584 167.3
[M+K]+ 286.04518 154.8
[M+H-H2O]+ 230.07928 143.0
[M+HCOO]- 292.08022 168.0
[M+CH3COO]- 306.09587 193.0
[M+Na-2H]- 268.05669 153.0
[M]+ 247.08147 145.4
[M]- 247.08257 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe