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]+ 428.16388 196.2
[M+Na]+ 450.14582 208.0
[M+NH4]+ 445.19042 204.1
[M+K]+ 466.11976 201.7
[M-H]- 426.14932 202.9
[M+Na-2H]- 448.13127 204.7
[M]+ 427.15605 200.1
[M]- 427.15715 200.1
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.