CID 14770001

2-[3-(4-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C17H13FN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)CC(=O)O
InChI
InChI=1S/C17H13FN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
InChIKey
PXNBTCYMLAVUNL-UHFFFAOYSA-N
Compound name
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

296.0961 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.103376 166.1
[M+Na]+ 319.085318 174.8
[M-H]- 295.088824 171.3
[M+NH4]+ 314.129923 179.4
[M+K]+ 335.059258 169.0
[M+H-H2O]+ 279.093360 155.9
[M+HCOO]- 341.094301 186.0
[M+CH3COO]- 355.109951 177.2
[M+Na-2H]- 317.070766 167.9
[M]+ 296.09555142 165.2
[M]- 296.09664858 165.2
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

patents stripe