CID 64449342

1-(2,2-difluoroethyl)-1h-pyrazole-5-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

176.03973 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04701 135.9
[M+Na]+ 199.02895 143.9
[M+NH4]+ 194.07355 140.7
[M+K]+ 215.00289 142.4
[M-H]- 175.03245 131.4
[M+Na-2H]- 197.01440 138.2
[M]+ 176.03918 135.1
[M]- 176.04028 135.1
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