CID 16773226

3-(5-phenyl-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C16H12N2O2
SMILES
C1=CC=C(C=C1)C2=CC=NN2C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C16H12N2O2/c19-16(20)13-7-4-8-14(11-13)18-15(9-10-17-18)12-5-2-1-3-6-12/h1-11H,(H,19,20)
InChIKey
ARKQQGPFJSPSCA-UHFFFAOYSA-N
Compound name
3-(5-phenylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.08987 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09715 158.7
[M+Na]+ 287.07909 166.9
[M-H]- 263.08259 165.1
[M+NH4]+ 282.12369 173.1
[M+K]+ 303.05303 161.9
[M+H-H2O]+ 247.08713 149.5
[M+HCOO]- 309.08807 180.0
[M+CH3COO]- 323.10372 170.5
[M+Na-2H]- 285.06454 162.4
[M]+ 264.08932 158.1
[M]- 264.09042 158.1
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.