CID 3065997

3-(4-chlorophenyl)-1-(3-fluorophenyl)-5-(4-nitrophenyl)-2-pyrazoline

Structural Information

Molecular Formula
C21H15ClFN3O2
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)F)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H15ClFN3O2/c22-16-8-4-14(5-9-16)20-13-21(15-6-10-18(11-7-15)26(27)28)25(24-20)19-3-1-2-17(23)12-19/h1-12,21H,13H2
InChIKey
FYFAXQBDLAYBRG-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(3-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.08368 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09096 193.2
[M+Na]+ 418.07290 200.6
[M-H]- 394.07640 201.9
[M+NH4]+ 413.11750 202.5
[M+K]+ 434.04684 188.6
[M+H-H2O]+ 378.08094 185.4
[M+HCOO]- 440.08188 209.1
[M+CH3COO]- 454.09753 214.0
[M+Na-2H]- 416.05835 194.9
[M]+ 395.08313 191.5
[M]- 395.08423 191.5
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.