CID 19622826

1-(2,2-difluoroethyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H10F2N2O2
SMILES
CC1=C(C(=NN1CC(F)F)C)C(=O)O
InChI
InChI=1S/C8H10F2N2O2/c1-4-7(8(13)14)5(2)12(11-4)3-6(9)10/h6H,3H2,1-2H3,(H,13,14)
InChIKey
IYHBREVOPWDTBF-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07103 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.078306 139.3
[M+Na]+ 227.060248 149.1
[M-H]- 203.063754 137.1
[M+NH4]+ 222.104853 157.3
[M+K]+ 243.034188 147.1
[M+H-H2O]+ 187.068290 131.4
[M+HCOO]- 249.069231 157.3
[M+CH3COO]- 263.084881 185.0
[M+Na-2H]- 225.045696 139.5
[M]+ 204.07048142 138.4
[M]- 204.07157858 138.4
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.