CID 5220593

Et 1-(2-(4-bromophenyl)-2-oxoethyl)-3-(4-fluorophenyl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C20H16BrFN2O3
SMILES
CCOC(=O)C1=CC(=NN1CC(=O)C2=CC=C(C=C2)Br)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H16BrFN2O3/c1-2-27-20(26)18-11-17(13-5-9-16(22)10-6-13)23-24(18)12-19(25)14-3-7-15(21)8-4-14/h3-11H,2,12H2,1H3
InChIKey
JPDMKQVQGSPLAU-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.03284 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.04012 192.4
[M+Na]+ 453.02206 203.2
[M-H]- 429.02556 201.2
[M+NH4]+ 448.06666 205.1
[M+K]+ 468.99600 191.0
[M+H-H2O]+ 413.03010 188.6
[M+HCOO]- 475.03104 209.8
[M+CH3COO]- 489.04669 221.4
[M+Na-2H]- 451.00751 192.3
[M]+ 430.03229 213.2
[M]- 430.03339 213.2
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

No patent data available for this compound.