CID 3078382

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

Structural Information

Molecular Formula
C21H19Cl3FN3O2
SMILES
C1CN(CCN1CCC2=C(NC(=O)O2)C3=CC=C(C=C3)F)C4=C(C(=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C21H19Cl3FN3O2/c22-15-5-6-16(19(24)18(15)23)28-11-9-27(10-12-28)8-7-17-20(26-21(29)30-17)13-1-3-14(25)4-2-13/h1-6H,7-12H2,(H,26,29)
InChIKey
RBNBEJNKARDXMF-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-5-[2-[4-(2,3,4-trichlorophenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.05267 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.05995 207.2
[M+Na]+ 492.04189 216.8
[M-H]- 468.04539 211.7
[M+NH4]+ 487.08649 212.6
[M+K]+ 508.01583 208.3
[M+H-H2O]+ 452.04993 195.1
[M+HCOO]- 514.05087 205.6
[M+CH3COO]- 528.06652 213.7
[M+Na-2H]- 490.02734 201.8
[M]+ 469.05212 207.9
[M]- 469.05322 207.9
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

No patent data available for this compound.