CID 3555399

1-(2-fluorophenyl)-3-(4-isobutylphenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C20H19FN2O2
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=CC=C3F
InChI
InChI=1S/C20H19FN2O2/c1-13(2)11-14-7-9-15(10-8-14)17-12-19(20(24)25)23(22-17)18-6-4-3-5-16(18)21/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKey
PXWZTMBUCQXVSW-UHFFFAOYSA-N
Compound name
2-(2-fluorophenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.14307 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15035 179.6
[M+Na]+ 361.13229 187.5
[M-H]- 337.13579 184.8
[M+NH4]+ 356.17689 191.3
[M+K]+ 377.10623 181.7
[M+H-H2O]+ 321.14033 169.2
[M+HCOO]- 383.14127 197.4
[M+CH3COO]- 397.15692 210.8
[M+Na-2H]- 359.11774 177.9
[M]+ 338.14252 179.5
[M]- 338.14362 179.6
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

No patent data available for this compound.