CID 28950649

4-(difluoromethyl)-1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
CN1C(=C(C=N1)C(F)F)C(=O)O
InChI
InChI=1S/C6H6F2N2O2/c1-10-4(6(11)12)3(2-9-10)5(7)8/h2,5H,1H3,(H,11,12)
InChIKey
MXCUWKCYUZGIMK-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-2-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.03973 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04701 130.5
[M+Na]+ 199.02895 140.2
[M-H]- 175.03245 128.3
[M+NH4]+ 194.07355 149.2
[M+K]+ 215.00289 138.7
[M+H-H2O]+ 159.03699 122.6
[M+HCOO]- 221.03793 149.2
[M+CH3COO]- 235.05358 177.7
[M+Na-2H]- 197.01440 132.5
[M]+ 176.03918 128.5
[M]- 176.04028 128.5
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.