CID 19622816

1-(2,2-difluoroethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
C1=C(C=NN1CC(F)F)C(=O)O
InChI
InChI=1S/C6H6F2N2O2/c7-5(8)3-10-2-4(1-9-10)6(11)12/h1-2,5H,3H2,(H,11,12)
InChIKey
MJXAOXMNTADKJZ-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

176.03973 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04701 131.0
[M+Na]+ 199.02895 139.8
[M-H]- 175.03245 128.4
[M+NH4]+ 194.07355 149.4
[M+K]+ 215.00289 138.3
[M+H-H2O]+ 159.03699 122.7
[M+HCOO]- 221.03793 149.7
[M+CH3COO]- 235.05358 176.5
[M+Na-2H]- 197.01440 133.6
[M]+ 176.03918 128.6
[M]- 176.04028 128.6
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

patents stripe