CID 11053116

4-chloro-3-fluoro-dl-phenylalanine

Structural Information

Molecular Formula
C9H9ClFNO2
SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)F)Cl
InChI
InChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
GARTVDUTCAAMSC-UHFFFAOYSA-N
Compound name
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

217.03058 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.03786 141.9
[M+Na]+ 240.01980 150.4
[M-H]- 216.02330 142.8
[M+NH4]+ 235.06440 160.3
[M+K]+ 255.99374 146.2
[M+H-H2O]+ 200.02784 136.6
[M+HCOO]- 262.02878 158.5
[M+CH3COO]- 276.04443 186.7
[M+Na-2H]- 238.00525 143.9
[M]+ 217.03003 140.8
[M]- 217.03113 140.8
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