CID 4989297

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

Structural Information

Molecular Formula
C20H20N2O2
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C20H20N2O2/c1-14(2)12-15-8-10-16(11-9-15)18-13-19(20(23)24)22(21-18)17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,23,24)
InChIKey
XVBPCSNPDLURHU-UHFFFAOYSA-N
Compound name
5-[4-(2-methylpropyl)phenyl]-2-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.15247 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15975 176.7
[M+Na]+ 343.14169 183.7
[M-H]- 319.14519 182.9
[M+NH4]+ 338.18629 189.0
[M+K]+ 359.11563 178.3
[M+H-H2O]+ 303.14973 167.1
[M+HCOO]- 365.15067 195.6
[M+CH3COO]- 379.16632 207.0
[M+Na-2H]- 341.12714 176.4
[M]+ 320.15192 177.3
[M]- 320.15302 177.3
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.