CID 83391748

3,3,3-trifluoro-2-hydroxy-2-(1h-pyrazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C6H5F3N2O3
SMILES
C1=C(C=NN1)C(C(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C6H5F3N2O3/c7-6(8,9)5(14,4(12)13)3-1-10-11-2-3/h1-2,14H,(H,10,11)(H,12,13)
InChIKey
IHKBCCKHCCWIKT-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.02522 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.03250 138.0
[M+Na]+ 233.01444 145.9
[M-H]- 209.01794 131.4
[M+NH4]+ 228.05904 153.4
[M+K]+ 248.98838 143.2
[M+H-H2O]+ 193.02248 130.1
[M+HCOO]- 255.02342 150.5
[M+CH3COO]- 269.03907 174.5
[M+Na-2H]- 230.99989 142.8
[M]+ 210.02467 131.0
[M]- 210.02577 131.0
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

No patent data available for this compound.