CID 129927653

3-(1,1-difluoroethyl)-1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H8F2N2O2
SMILES
CC(C1=NN(C(=C1)C(=O)O)C)(F)F
InChI
InChI=1S/C7H8F2N2O2/c1-7(8,9)5-3-4(6(12)13)11(2)10-5/h3H,1-2H3,(H,12,13)
InChIKey
SIPMJADQNKTEIT-UHFFFAOYSA-N
Compound name
5-(1,1-difluoroethyl)-2-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.05539 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.06267 135.4
[M+Na]+ 213.04461 145.4
[M-H]- 189.04811 133.3
[M+NH4]+ 208.08921 153.8
[M+K]+ 229.01855 143.7
[M+H-H2O]+ 173.05265 128.0
[M+HCOO]- 235.05359 153.2
[M+CH3COO]- 249.06924 180.2
[M+Na-2H]- 211.03006 138.9
[M]+ 190.05484 133.9
[M]- 190.05594 133.9
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.