CID 62394682

2-(1-ethyl-1h-pyrazol-4-yl)-2,2-difluoroacetic acid

Structural Information

Molecular Formula
C7H8F2N2O2
SMILES
CCN1C=C(C=N1)C(C(=O)O)(F)F
InChI
InChI=1S/C7H8F2N2O2/c1-2-11-4-5(3-10-11)7(8,9)6(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKey
PQUDPMBGABAPKO-UHFFFAOYSA-N
Compound name
2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.05539 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.062666 135.9
[M+Na]+ 213.044608 145.0
[M-H]- 189.048114 133.4
[M+NH4]+ 208.089213 154.0
[M+K]+ 229.018548 143.2
[M+H-H2O]+ 173.052650 128.1
[M+HCOO]- 235.053591 153.7
[M+CH3COO]- 249.069241 179.0
[M+Na-2H]- 211.030056 140.1
[M]+ 190.05484142 134.0
[M]- 190.05593858 134.0
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.