CID 3078380

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

Structural Information

Molecular Formula
C21H20Br2FN3O2
SMILES
C1CN(CCN1CCC2=C(NC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=CC(=C4)Br)Br
InChI
InChI=1S/C21H20Br2FN3O2/c22-15-11-16(23)13-18(12-15)27-9-7-26(8-10-27)6-5-19-20(25-21(28)29-19)14-1-3-17(24)4-2-14/h1-4,11-13H,5-10H2,(H,25,28)
InChIKey
IQLYPAORURWIIH-UHFFFAOYSA-N
Compound name
5-[2-[4-(3,5-dibromophenyl)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

522.9906 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.99788 196.3
[M+Na]+ 545.97982 204.8
[M-H]- 521.98332 205.2
[M+NH4]+ 541.02442 204.6
[M+K]+ 561.95376 189.7
[M+H-H2O]+ 505.98786 201.7
[M+HCOO]- 567.98880 204.8
[M+CH3COO]- 582.00445 205.5
[M+Na-2H]- 543.96527 195.8
[M]+ 522.99005 227.6
[M]- 522.99115 227.6
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.