CID 3075456

182188-88-1

Structural Information

Molecular Formula
C22H25N3O4S
SMILES
C1CN(CCC1(C2=CC=CC=C2)O)CCN3C(SCC3=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H25N3O4S/c26-20-16-30-21(17-6-8-19(9-7-17)25(28)29)24(20)15-14-23-12-10-22(27,11-13-23)18-4-2-1-3-5-18/h1-9,21,27H,10-16H2
InChIKey
XDEWPWGNMSOAKL-UHFFFAOYSA-N
Compound name
3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1566 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.163876 200.0
[M+Na]+ 450.145818 202.2
[M-H]- 426.149324 207.6
[M+NH4]+ 445.190423 208.6
[M+K]+ 466.119758 192.3
[M+H-H2O]+ 410.153860 194.2
[M+HCOO]- 472.154801 210.4
[M+CH3COO]- 486.170451 214.9
[M+Na-2H]- 448.131266 199.7
[M]+ 427.15605142 194.0
[M]- 427.15714858 194.0
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.