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 200.0
[M+Na]+ 450.14582 202.2
[M-H]- 426.14932 207.6
[M+NH4]+ 445.19042 208.6
[M+K]+ 466.11976 192.3
[M+H-H2O]+ 410.15386 194.2
[M+HCOO]- 472.15480 210.4
[M+CH3COO]- 486.17045 214.9
[M+Na-2H]- 448.13127 199.7
[M]+ 427.15605 194.0
[M]- 427.15715 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.