CID 571582

Ethyl 3,3,3-trifluoro-2-hydroxy-n-(pyridin-3-ylcarbonyl)alaninate

Structural Information

Molecular Formula
C11H11F3N2O4
SMILES
CCOC(=O)C(C(F)(F)F)(NC(=O)C1=CN=CC=C1)O
InChI
InChI=1S/C11H11F3N2O4/c1-2-20-9(18)10(19,11(12,13)14)16-8(17)7-4-3-5-15-6-7/h3-6,19H,2H2,1H3,(H,16,17)
InChIKey
XLSNZNXIGXZYRF-UHFFFAOYSA-N
Compound name
ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

292.06708 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.074356 159.3
[M+Na]+ 315.056298 165.4
[M-H]- 291.059804 156.2
[M+NH4]+ 310.100903 172.0
[M+K]+ 331.030238 163.6
[M+H-H2O]+ 275.064340 150.1
[M+HCOO]- 337.065281 174.4
[M+CH3COO]- 351.080931 197.5
[M+Na-2H]- 313.041746 164.2
[M]+ 292.06653142 156.0
[M]- 292.06762858 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.