CID 16776414

4-[5-(4-fluorophenyl)-1h-pyrazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C16H11FN2O2
SMILES
C1=CC(=CC=C1C2=CC=NN2C3=CC=C(C=C3)C(=O)O)F
InChI
InChI=1S/C16H11FN2O2/c17-13-5-1-11(2-6-13)15-9-10-18-19(15)14-7-3-12(4-8-14)16(20)21/h1-10H,(H,20,21)
InChIKey
QSVBYSXSSQFFRN-UHFFFAOYSA-N
Compound name
4-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.08044 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.087716 161.5
[M+Na]+ 305.069658 170.7
[M-H]- 281.073164 166.9
[M+NH4]+ 300.114263 175.4
[M+K]+ 321.043598 165.2
[M+H-H2O]+ 265.077700 151.5
[M+HCOO]- 327.078641 181.8
[M+CH3COO]- 341.094291 173.1
[M+Na-2H]- 303.055106 163.9
[M]+ 282.07989142 160.3
[M]- 282.08098858 160.3
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.