CID 583549

Ethyl 3-(4-fluorophenyl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C12H11FN2O2
SMILES
CCOC(=O)C1=CC(=NN1)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H11FN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKey
XYKNUKFAXFVJRH-UHFFFAOYSA-N
Compound name
ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

234.08046 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08774 149.4
[M+Na]+ 257.06968 158.3
[M-H]- 233.07318 151.4
[M+NH4]+ 252.11428 165.7
[M+K]+ 273.04362 154.4
[M+H-H2O]+ 217.07772 140.6
[M+HCOO]- 279.07866 169.7
[M+CH3COO]- 293.09431 187.0
[M+Na-2H]- 255.05513 152.3
[M]+ 234.07991 148.9
[M]- 234.08101 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe