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]+ 265.097146 158.7
[M+Na]+ 287.079088 166.9
[M-H]- 263.082594 165.1
[M+NH4]+ 282.123693 173.1
[M+K]+ 303.053028 161.9
[M+H-H2O]+ 247.087130 149.5
[M+HCOO]- 309.088071 180.0
[M+CH3COO]- 323.103721 170.5
[M+Na-2H]- 285.064536 162.4
[M]+ 264.08932142 158.1
[M]- 264.09041858 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.