CID 5179232

871366-56-2

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

24
Patents

298.0509 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05818 166.4
[M+Na]+ 321.04012 182.5
[M+NH4]+ 316.08472 174.3
[M+K]+ 337.01406 176.4
[M-H]- 297.04362 170.9
[M+Na-2H]- 319.02557 176.3
[M]+ 298.05035 170.3
[M]- 298.05145 170.3
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

patents stripe