CID 2735935

2,3,4,5,6-pentafluoro-dl-phenylalanine

Structural Information

Molecular Formula
C9H6F5NO2
SMILES
C(C1=C(C(=C(C(=C1F)F)F)F)F)C(C(=O)O)N
InChI
InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)
InChIKey
YYTDJPUFAVPHQA-UHFFFAOYSA-N
Compound name
2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5004
Patents

255.03188 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.03916 146.3
[M+Na]+ 278.02110 156.9
[M-H]- 254.02460 142.8
[M+NH4]+ 273.06570 162.7
[M+K]+ 293.99504 153.1
[M+H-H2O]+ 238.02914 136.7
[M+HCOO]- 300.03008 162.9
[M+CH3COO]- 314.04573 198.1
[M+Na-2H]- 276.00655 144.2
[M]+ 255.03133 139.3
[M]- 255.03243 139.3
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