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]+ 254.019006 146.3
[M+Na]+ 276.000948 155.1
[M-H]- 252.004454 144.7
[M+NH4]+ 271.045553 163.0
[M+K]+ 291.974888 150.4
[M+H-H2O]+ 236.008990 139.7
[M+HCOO]- 298.009931 158.6
[M+CH3COO]- 312.025581 190.3
[M+Na-2H]- 273.986396 150.8
[M]+ 253.01118142 141.9
[M]- 253.01227858 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.