CID 66631842

2-amino-2-(5-bromo-2-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9BrFNO2
SMILES
CC(C1=C(C=CC(=C1)Br)F)(C(=O)O)N
InChI
InChI=1S/C9H9BrFNO2/c1-9(12,8(13)14)6-4-5(10)2-3-7(6)11/h2-4H,12H2,1H3,(H,13,14)
InChIKey
VCZKYBUARMRRAA-UHFFFAOYSA-N
Compound name
2-amino-2-(5-bromo-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

260.98007 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.987346 149.1
[M+Na]+ 283.969288 160.2
[M-H]- 259.972794 152.7
[M+NH4]+ 279.013893 168.3
[M+K]+ 299.943228 148.3
[M+H-H2O]+ 243.977330 148.2
[M+HCOO]- 305.978271 166.9
[M+CH3COO]- 319.993921 192.3
[M+Na-2H]- 281.954736 154.1
[M]+ 260.97952142 164.4
[M]- 260.98061858 164.4
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