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: 2
Patents: 247.08202 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.089296	151.4
[M+Na]+	270.071238	157.9
[M-H]-	246.074744	149.2
[M+NH4]+	265.115843	167.3
[M+K]+	286.045178	154.8
[M+H-H2O]+	230.079280	143.0
[M+HCOO]-	292.080221	168.0
[M+CH3COO]-	306.095871	193.0
[M+Na-2H]-	268.056686	153.0
[M]+	247.08147142	145.4
[M]-	247.08256858	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe