CID 64136913

2-amino-2-(3-chlorophenyl)-3,3,3-trifluoropropanoic acid

Structural Information

Molecular Formula
C9H7ClF3NO2
SMILES
C1=CC(=CC(=C1)Cl)C(C(=O)O)(C(F)(F)F)N
InChI
InChI=1S/C9H7ClF3NO2/c10-6-3-1-2-5(4-6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)
InChIKey
NFMBOQZZSHPESJ-UHFFFAOYSA-N
Compound name
2-amino-2-(3-chlorophenyl)-3,3,3-trifluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.01173 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01901 146.3
[M+Na]+ 276.00095 155.1
[M-H]- 252.00445 144.7
[M+NH4]+ 271.04555 163.0
[M+K]+ 291.97489 150.4
[M+H-H2O]+ 236.00899 139.7
[M+HCOO]- 298.00993 158.6
[M+CH3COO]- 312.02558 190.3
[M+Na-2H]- 273.98640 150.8
[M]+ 253.01118 141.9
[M]- 253.01228 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.