CID 25312759

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

Structural Information

Molecular Formula
C13H12F3N3O2
SMILES
CC(C)C1=C(C=NN1C2=NC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H12F3N3O2/c1-7(2)11-9(12(20)21)6-18-19(11)10-4-3-8(5-17-10)13(14,15)16/h3-7H,1-2H3,(H,20,21)
InChIKey
ISKOPZKUFDFACS-UHFFFAOYSA-N
Compound name
5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

299.08817 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.095446 163.4
[M+Na]+ 322.077388 172.8
[M-H]- 298.080894 162.0
[M+NH4]+ 317.121993 175.8
[M+K]+ 338.051328 168.7
[M+H-H2O]+ 282.085430 152.8
[M+HCOO]- 344.086371 177.2
[M+CH3COO]- 358.102021 200.8
[M+Na-2H]- 320.062836 163.7
[M]+ 299.08762142 160.8
[M]- 299.08871858 160.8
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

patents stripe