CID 15956848

5-(4-methoxyphenyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C17H12F3N3O3
SMILES
COC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=C(C=CC=N3)C(F)(F)F
InChI
InChI=1S/C17H12F3N3O3/c1-26-11-6-4-10(5-7-11)13-9-14(16(24)25)23(22-13)15-12(17(18,19)20)3-2-8-21-15/h2-9H,1H3,(H,24,25)
InChIKey
KSIUNPSVCQBQKD-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-2-[3-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

363.08307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09035 179.9
[M+Na]+ 386.07229 189.7
[M-H]- 362.07579 181.8
[M+NH4]+ 381.11689 189.2
[M+K]+ 402.04623 184.0
[M+H-H2O]+ 346.08033 167.6
[M+HCOO]- 408.08127 194.7
[M+CH3COO]- 422.09692 211.1
[M+Na-2H]- 384.05774 180.8
[M]+ 363.08252 178.6
[M]- 363.08362 178.6
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