CID 69667152

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

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
CC(C1=CC(=NN1)C(=O)O)(F)F
InChI
InChI=1S/C6H6F2N2O2/c1-6(7,8)4-2-3(5(11)12)9-10-4/h2H,1H3,(H,9,10)(H,11,12)
InChIKey
JNVDWDPXDKFFJY-UHFFFAOYSA-N
Compound name
5-(1,1-difluoroethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 143.3
[M+NH4]+ 194.07355 140.2
[M+K]+ 215.00289 142.6
[M-H]- 175.03245 130.4
[M+Na-2H]- 197.01440 137.9
[M]+ 176.03918 134.8
[M]- 176.04028 134.8
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