CID 3078373

2(3h)-oxazolone, 5-(2-(4-(3,4-dichlorophenyl)-1-piperazinyl)ethyl)-4-(4-fluorophenyl)-, monohydrochloride

Structural Information

Molecular Formula
C21H20Cl2FN3O2
SMILES
C1CN(CCN1CCC2=C(NC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H20Cl2FN3O2/c22-17-6-5-16(13-18(17)23)27-11-9-26(10-12-27)8-7-19-20(25-21(28)29-19)14-1-3-15(24)4-2-14/h1-6,13H,7-12H2,(H,25,28)
InChIKey
OIPZKLXEVDEHBT-UHFFFAOYSA-N
Compound name
5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.09167 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09895 202.1
[M+Na]+ 458.08089 211.1
[M-H]- 434.08439 207.8
[M+NH4]+ 453.12549 208.3
[M+K]+ 474.05483 202.6
[M+H-H2O]+ 418.08893 189.7
[M+HCOO]- 480.08987 205.9
[M+CH3COO]- 494.10552 209.4
[M+Na-2H]- 456.06634 198.4
[M]+ 435.09112 202.0
[M]- 435.09222 202.0
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

No patent data available for this compound.