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]+ 238.04857 144.2
[M+Na]+ 260.03051 152.2
[M-H]- 236.03401 141.2
[M+NH4]+ 255.07511 160.5
[M+K]+ 276.00445 149.1
[M+H-H2O]+ 220.03855 135.8
[M+HCOO]- 282.03949 159.8
[M+CH3COO]- 296.05514 189.4
[M+Na-2H]- 258.01596 148.4
[M]+ 237.04074 136.3
[M]- 237.04184 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.