CID 3078394

2(3h)-oxazolone, 4-(4-(methylthio)phenyl)-5-(2-(4-phenyl-1-piperazinyl)ethyl)-, monohydrochloride

Structural Information

Molecular Formula
C22H25N3O2S
SMILES
CSC1=CC=C(C=C1)C2=C(OC(=O)N2)CCN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H25N3O2S/c1-28-19-9-7-17(8-10-19)21-20(27-22(26)23-21)11-12-24-13-15-25(16-14-24)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,26)
InChIKey
MCAYJIDKZHQBPQ-UHFFFAOYSA-N
Compound name
4-(4-methylsulfanylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.16675 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17403 194.5
[M+Na]+ 418.15597 201.4
[M-H]- 394.15947 202.4
[M+NH4]+ 413.20057 201.7
[M+K]+ 434.12991 194.7
[M+H-H2O]+ 378.16401 184.1
[M+HCOO]- 440.16495 205.1
[M+CH3COO]- 454.18060 202.7
[M+Na-2H]- 416.14142 191.7
[M]+ 395.16620 193.9
[M]- 395.16730 193.9
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.