CID 3256171

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

Structural Information

Molecular Formula
C20H18F2N2O2
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C20H18F2N2O2/c1-12(2)9-13-3-5-14(6-4-13)17-11-19(20(25)26)24(23-17)18-8-7-15(21)10-16(18)22/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKey
IIAYOTAGNKYUAW-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.13364 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14092 182.4
[M+Na]+ 379.12286 191.3
[M-H]- 355.12636 186.6
[M+NH4]+ 374.16746 193.7
[M+K]+ 395.09680 185.0
[M+H-H2O]+ 339.13090 171.3
[M+HCOO]- 401.13184 199.1
[M+CH3COO]- 415.14749 214.7
[M+Na-2H]- 377.10831 179.5
[M]+ 356.13309 181.8
[M]- 356.13419 181.8
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.