CID 716291

(s)-2-amino-3-(2,5-difluoro-phenyl)-propionic acid

Structural Information

Molecular Formula
C9H9F2NO2
SMILES
C1=CC(=C(C=C1F)C[C@@H](C(=O)O)N)F
InChI
InChI=1S/C9H9F2NO2/c10-6-1-2-7(11)5(3-6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey
YHYQITHAFYELNW-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(2,5-difluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

286
Patents

201.06013 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.067406 139.4
[M+Na]+ 224.049348 147.1
[M-H]- 200.052854 138.9
[M+NH4]+ 219.093953 157.3
[M+K]+ 240.023288 144.4
[M+H-H2O]+ 184.057390 132.0
[M+HCOO]- 246.058331 159.3
[M+CH3COO]- 260.073981 185.7
[M+Na-2H]- 222.034796 141.1
[M]+ 201.05958142 134.9
[M]- 201.06067858 134.9
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