CID 16227801

4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1h-imidazol-2-yl)butanoic acid

Structural Information

Molecular Formula
C8H9F3N2O3
SMILES
CN1C=CN=C1C(CC(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)
InChIKey
KCIGUBFLIUQBEZ-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

238.05653 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.063806 146.4
[M+Na]+ 261.045748 154.9
[M-H]- 237.049254 141.4
[M+NH4]+ 256.090353 161.8
[M+K]+ 277.019688 152.6
[M+H-H2O]+ 221.053790 138.4
[M+HCOO]- 283.054731 159.9
[M+CH3COO]- 297.070381 184.2
[M+Na-2H]- 259.031196 150.1
[M]+ 238.05598142 142.5
[M]- 238.05707858 142.5
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.