CID 50990493

1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H4ClF6N3O2
SMILES
C1=C(C=NC(=C1Cl)N2C(=C(C=N2)C(=O)O)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H4ClF6N3O2/c12-6-1-4(10(13,14)15)2-19-8(6)21-7(11(16,17)18)5(3-20-21)9(22)23/h1-3H,(H,22,23)
InChIKey
VGWOABJDCVHEQG-UHFFFAOYSA-N
Compound name
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.98962 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.99690 166.6
[M+Na]+ 381.97884 179.1
[M-H]- 357.98234 162.0
[M+NH4]+ 377.02344 177.6
[M+K]+ 397.95278 172.5
[M+H-H2O]+ 341.98688 154.5
[M+HCOO]- 403.98782 172.6
[M+CH3COO]- 418.00347 207.1
[M+Na-2H]- 379.96429 167.4
[M]+ 358.98907 162.1
[M]- 358.99017 162.1
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

No patent data available for this compound.