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]+ 239.06381 146.4
[M+Na]+ 261.04575 154.9
[M-H]- 237.04925 141.4
[M+NH4]+ 256.09035 161.8
[M+K]+ 277.01969 152.6
[M+H-H2O]+ 221.05379 138.4
[M+HCOO]- 283.05473 159.9
[M+CH3COO]- 297.07038 184.2
[M+Na-2H]- 259.03120 150.1
[M]+ 238.05598 142.5
[M]- 238.05708 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.