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)-2-pyridinyl]-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]+ 359.996896 166.6
[M+Na]+ 381.978838 179.1
[M-H]- 357.982344 162.0
[M+NH4]+ 377.023443 177.6
[M+K]+ 397.952778 172.5
[M+H-H2O]+ 341.986880 154.5
[M+HCOO]- 403.987821 172.6
[M+CH3COO]- 418.003471 207.1
[M+Na-2H]- 379.964286 167.4
[M]+ 358.98907142 162.1
[M]- 358.99016858 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.