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)pyridin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

268.02264 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.02992 150.1
[M+Na]+ 291.01186 159.2
[M-H]- 267.01536 147.2
[M+NH4]+ 286.05646 165.1
[M+K]+ 306.98580 154.5
[M+H-H2O]+ 251.01990 142.4
[M+HCOO]- 313.02084 161.8
[M+CH3COO]- 327.03649 194.6
[M+Na-2H]- 288.99731 152.1
[M]+ 268.02209 146.6
[M]- 268.02319 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