CID 19754711

1,3-bis(difluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H4F4N2O2
SMILES
C1=C(C(=NN1C(F)F)C(F)F)C(=O)O
InChI
InChI=1S/C6H4F4N2O2/c7-4(8)3-2(5(13)14)1-12(11-3)6(9)10/h1,4,6H,(H,13,14)
InChIKey
ZTYIAENWCNQZGI-UHFFFAOYSA-N
Compound name
1,3-bis(difluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

212.02089 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.028166 134.8
[M+Na]+ 235.010108 144.4
[M-H]- 211.013614 130.0
[M+NH4]+ 230.054713 151.8
[M+K]+ 250.984048 142.5
[M+H-H2O]+ 195.018150 125.1
[M+HCOO]- 257.019091 150.4
[M+CH3COO]- 271.034741 184.3
[M+Na-2H]- 232.995556 134.6
[M]+ 212.02034142 129.9
[M]- 212.02143858 129.9
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