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]+ 297.10338 166.2
[M+Na]+ 319.08532 175.5
[M-H]- 295.08882 172.8
[M+NH4]+ 314.12992 180.3
[M+K]+ 335.05926 170.5
[M+H-H2O]+ 279.09336 155.7
[M+HCOO]- 341.09430 187.6
[M+CH3COO]- 355.10995 178.0
[M+Na-2H]- 317.07077 168.4
[M]+ 296.09555 167.1
[M]- 296.09665 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.