CID 25323810

Ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C13H9F6N3O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=NC=C(C=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H9F6N3O2/c1-2-24-11(23)8-6-21-22(10(8)13(17,18)19)9-4-3-7(5-20-9)12(14,15)16/h3-6H,2H2,1H3
InChIKey
UPJUWBSCULIEHG-UHFFFAOYSA-N
Compound name
ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0599 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.06718 172.4
[M+Na]+ 376.04912 183.1
[M-H]- 352.05262 168.6
[M+NH4]+ 371.09372 183.3
[M+K]+ 392.02306 178.5
[M+H-H2O]+ 336.05716 159.2
[M+HCOO]- 398.05810 183.7
[M+CH3COO]- 412.07375 209.9
[M+Na-2H]- 374.03457 173.5
[M]+ 353.05935 167.8
[M]- 353.06045 167.8
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.