CID 91987604

4-fluoro-2-(1-phenyl-1h-pyrazol-5-yl)phenyl acetate

Structural Information

Molecular Formula
C17H13FN2O2
SMILES
CC(=O)OC1=C(C=C(C=C1)F)C2=CC=NN2C3=CC=CC=C3
InChI
InChI=1S/C17H13FN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKey
FMBSJGKYPDHBCU-UHFFFAOYSA-N
Compound name
[4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0961 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.103376 166.2
[M+Na]+ 319.085318 175.5
[M-H]- 295.088824 172.8
[M+NH4]+ 314.129923 180.3
[M+K]+ 335.059258 170.5
[M+H-H2O]+ 279.093360 155.7
[M+HCOO]- 341.094301 187.6
[M+CH3COO]- 355.109951 178.0
[M+Na-2H]- 317.070766 168.4
[M]+ 296.09555142 167.1
[M]- 296.09664858 167.1
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.