CID 5179232

4-[4-(4-chlorophenyl)-1h-pyrazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C16H11ClN2O2
SMILES
C1=CC(=CC=C1C2=CN(N=C2)C3=CC=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C16H11ClN2O2/c17-14-5-1-11(2-6-14)13-9-18-19(10-13)15-7-3-12(4-8-15)16(20)21/h1-10H,(H,20,21)
InChIKey
CSDGKFGDWSKXIS-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

298.0509 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.058176 165.5
[M+Na]+ 321.040118 175.3
[M-H]- 297.043624 171.9
[M+NH4]+ 316.084723 179.6
[M+K]+ 337.014058 168.6
[M+H-H2O]+ 281.048160 156.6
[M+HCOO]- 343.049101 182.0
[M+CH3COO]- 357.064751 177.1
[M+Na-2H]- 319.025566 167.8
[M]+ 298.05035142 167.4
[M]- 298.05144858 167.4
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