CID 69129310

5-(difluoromethyl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H3F5N2O2
SMILES
C1(=C(NN=C1C(F)(F)F)C(F)F)C(=O)O
InChI
InChI=1S/C6H3F5N2O2/c7-4(8)2-1(5(14)15)3(13-12-2)6(9,10)11/h4H,(H,12,13)(H,14,15)
InChIKey
OEISKAOFWXITBU-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

230.01147 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.01875 138.1
[M+Na]+ 253.00069 147.9
[M-H]- 229.00419 130.9
[M+NH4]+ 248.04529 153.8
[M+K]+ 268.97463 144.7
[M+H-H2O]+ 213.00873 128.3
[M+HCOO]- 275.00967 150.5
[M+CH3COO]- 289.02532 183.5
[M+Na-2H]- 250.98614 138.8
[M]+ 230.01092 129.9
[M]- 230.01202 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