CID 3066239

M.g. 16055

Structural Information

Molecular Formula
C29H31N3OS
SMILES
C1CN(CCN1CCCN2C(=CSC2=O)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H31N3OS/c33-29-32(27(23-34-29)24-11-4-1-5-12-24)18-10-17-30-19-21-31(22-20-30)28(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,23,28H,10,17-22H2
InChIKey
NVOACUHHUGAZRD-UHFFFAOYSA-N
Compound name
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.21878 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.22606 214.2
[M+Na]+ 492.20800 218.2
[M-H]- 468.21150 224.4
[M+NH4]+ 487.25260 219.0
[M+K]+ 508.18194 209.3
[M+H-H2O]+ 452.21604 201.2
[M+HCOO]- 514.21698 224.5
[M+CH3COO]- 528.23263 220.2
[M+Na-2H]- 490.19345 209.9
[M]+ 469.21823 211.7
[M]- 469.21933 211.7
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.