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 174.3
[M+Na]+ 348.01782 178.6
[M+NH4]+ 343.06242 174.5
[M+K]+ 363.99176 177.5
[M-H]- 324.02132 166.5
[M+Na-2H]- 346.00327 174.5
[M]+ 325.02805 172.1
[M]- 325.02915 172.1
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