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)-3-pyridinyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

234.06161 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.068886 146.4
[M+Na]+ 257.050828 153.8
[M-H]- 233.054334 143.1
[M+NH4]+ 252.095433 161.5
[M+K]+ 273.024768 150.9
[M+H-H2O]+ 217.058870 137.5
[M+HCOO]- 279.059811 162.4
[M+CH3COO]- 293.075461 189.6
[M+Na-2H]- 255.036276 149.2
[M]+ 234.06106142 140.3
[M]- 234.06215858 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