CID 138991425

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

Structural Information

Molecular Formula
C9H8ClF3N2O2
SMILES
C1=C(C=NC(=C1CC(C(=O)O)N)Cl)C(F)(F)F
InChI
InChI=1S/C9H8ClF3N2O2/c10-7-4(2-6(14)8(16)17)1-5(3-15-7)9(11,12)13/h1,3,6H,2,14H2,(H,16,17)
InChIKey
YQRKNSLETNJGGA-UHFFFAOYSA-N
Compound name
2-amino-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

268.02264 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.029916 150.1
[M+Na]+ 291.011858 159.2
[M-H]- 267.015364 147.2
[M+NH4]+ 286.056463 165.1
[M+K]+ 306.985798 154.5
[M+H-H2O]+ 251.019900 142.4
[M+HCOO]- 313.020841 161.8
[M+CH3COO]- 327.036491 194.6
[M+Na-2H]- 288.997306 152.1
[M]+ 268.02209142 146.6
[M]- 268.02318858 146.6
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