CID 3074762

161364-74-5

Structural Information

Molecular Formula
C25H31N3O4S
SMILES
COC1=CC=CC=C1OCC2N(CCS2)C(=O)CC(=O)N3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C25H31N3O4S/c1-31-21-9-5-6-10-22(21)32-19-25-28(15-16-33-25)24(30)17-23(29)27-13-11-26(12-14-27)18-20-7-3-2-4-8-20/h2-10,25H,11-19H2,1H3
InChIKey
BNEBCADXOCKVTG-UHFFFAOYSA-N
Compound name
1-(4-benzylpiperazin-1-yl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.20352 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21080 210.6
[M+Na]+ 492.19274 220.9
[M+NH4]+ 487.23734 215.9
[M+K]+ 508.16668 214.4
[M-H]- 468.19624 215.1
[M+Na-2H]- 490.17819 216.7
[M]+ 469.20297 213.5
[M]- 469.20407 213.5
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.