CID 3815160

2375259-91-7

Structural Information

Molecular Formula
C10H9F4NO2
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)F)CC(C(=O)O)N
InChI
InChI=1S/C10H9F4NO2/c11-8-5(4-7(15)9(16)17)2-1-3-6(8)10(12,13)14/h1-3,7H,4,15H2,(H,16,17)
InChIKey
CMTKGTLWCOCZOE-UHFFFAOYSA-N
Compound name
2-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.05695 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06423 149.0
[M+Na]+ 274.04617 157.0
[M-H]- 250.04967 146.0
[M+NH4]+ 269.09077 165.0
[M+K]+ 290.02011 153.7
[M+H-H2O]+ 234.05421 140.2
[M+HCOO]- 296.05515 164.9
[M+CH3COO]- 310.07080 194.1
[M+Na-2H]- 272.03162 149.9
[M]+ 251.05640 141.9
[M]- 251.05750 141.9
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

No patent data available for this compound.