CID 101663

369-95-9

Structural Information

Molecular Formula
C9H9BrFNO3
SMILES
C1=C(C=C(C(=C1F)O)Br)CC(C(=O)O)N
InChI
InChI=1S/C9H9BrFNO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKey
DUZDIGZRRMKJFE-UHFFFAOYSA-N
Compound name
2-amino-3-(3-bromo-5-fluoro-4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.97498 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.98226 151.7
[M+Na]+ 299.96420 162.2
[M-H]- 275.96770 153.9
[M+NH4]+ 295.00880 169.5
[M+K]+ 315.93814 150.1
[M+H-H2O]+ 259.97224 150.1
[M+HCOO]- 321.97318 168.6
[M+CH3COO]- 335.98883 193.8
[M+Na-2H]- 297.94965 153.5
[M]+ 276.97443 166.7
[M]- 276.97553 166.7
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