CID 137943579

2-amino-3-[5-(trifluoromethyl)pyridin-3-yl]propanoic acid dihydrochloride

Structural Information

Molecular Formula
C9H9F3N2O2
SMILES
C1=C(C=NC=C1C(F)(F)F)CC(C(=O)O)N
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)6-1-5(3-14-4-6)2-7(13)8(15)16/h1,3-4,7H,2,13H2,(H,15,16)
InChIKey
PEENUNXWDSRJMM-UHFFFAOYSA-N
Compound name
2-amino-3-[5-(trifluoromethyl)pyridin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

234.06161 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06889 146.4
[M+Na]+ 257.05083 153.8
[M-H]- 233.05433 143.1
[M+NH4]+ 252.09543 161.5
[M+K]+ 273.02477 150.9
[M+H-H2O]+ 217.05887 137.5
[M+HCOO]- 279.05981 162.4
[M+CH3COO]- 293.07546 189.6
[M+Na-2H]- 255.03628 149.2
[M]+ 234.06106 140.3
[M]- 234.06216 140.3
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

patents stripe