CID 17485406

5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H5F6N3O2
SMILES
C1=CC(=NC=C1C(F)(F)F)N2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H5F6N3O2/c12-10(13,14)5-1-2-7(18-3-5)20-8(11(15,16)17)6(4-19-20)9(21)22/h1-4H,(H,21,22)
InChIKey
VPNYSBNYKRROAB-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

325.0286 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03588 163.0
[M+Na]+ 348.01782 174.1
[M-H]- 324.02132 158.3
[M+NH4]+ 343.06242 174.3
[M+K]+ 363.99176 169.1
[M+H-H2O]+ 308.02586 150.5
[M+HCOO]- 370.02680 173.6
[M+CH3COO]- 384.04245 202.3
[M+Na-2H]- 346.00327 164.7
[M]+ 325.02805 156.0
[M]- 325.02915 156.0
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