CID 64137115

2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H7F4NO2
SMILES
C1=CC(=CC(=C1)F)C(C(=O)O)(C(F)(F)F)N
InChI
InChI=1S/C9H7F4NO2/c10-6-3-1-2-5(4-6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)
InChIKey
NUXDDYNJOVNZHY-UHFFFAOYSA-N
Compound name
2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.04129 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.048566 144.2
[M+Na]+ 260.030508 152.2
[M-H]- 236.034014 141.2
[M+NH4]+ 255.075113 160.5
[M+K]+ 276.004448 149.1
[M+H-H2O]+ 220.038550 135.8
[M+HCOO]- 282.039491 159.8
[M+CH3COO]- 296.055141 189.4
[M+Na-2H]- 258.015956 148.4
[M]+ 237.04074142 136.3
[M]- 237.04183858 136.3
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.