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)pyridin-2-yl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

299.08817 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09545 163.4
[M+Na]+ 322.07739 172.8
[M-H]- 298.08089 162.0
[M+NH4]+ 317.12199 175.8
[M+K]+ 338.05133 168.7
[M+H-H2O]+ 282.08543 152.8
[M+HCOO]- 344.08637 177.2
[M+CH3COO]- 358.10202 200.8
[M+Na-2H]- 320.06284 163.7
[M]+ 299.08762 160.8
[M]- 299.08872 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