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]+ 205.07831 139.3
[M+Na]+ 227.06025 149.1
[M-H]- 203.06375 137.1
[M+NH4]+ 222.10485 157.3
[M+K]+ 243.03419 147.1
[M+H-H2O]+ 187.06829 131.4
[M+HCOO]- 249.06923 157.3
[M+CH3COO]- 263.08488 185.0
[M+Na-2H]- 225.04570 139.5
[M]+ 204.07048 138.4
[M]- 204.07158 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.