CID 3790797

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

Structural Information

Molecular Formula
C20H19ClN2O2
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H19ClN2O2/c1-13(2)11-14-3-5-15(6-4-14)18-12-19(20(24)25)23(22-18)17-9-7-16(21)8-10-17/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKey
SRILFVNZEDFIDS-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1135 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12078 183.0
[M+Na]+ 377.10272 191.6
[M-H]- 353.10622 189.3
[M+NH4]+ 372.14732 195.1
[M+K]+ 393.07666 184.7
[M+H-H2O]+ 337.11076 173.9
[M+HCOO]- 399.11170 197.2
[M+CH3COO]- 413.12735 211.7
[M+Na-2H]- 375.08817 181.5
[M]+ 354.11295 186.3
[M]- 354.11405 186.3
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.