CID 9804433

227088-94-0

Structural Information

Molecular Formula
C24H21N3O5S
SMILES
C1C(=O)N(C(=O)S1)C(CCC2=CC=NC=C2)COC3=CC=C(C=C3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H21N3O5S/c28-23-16-33-24(29)26(23)21(7-4-17-10-12-25-13-11-17)15-32-22-8-5-18(6-9-22)19-2-1-3-20(14-19)27(30)31/h1-3,5-6,8-14,21H,4,7,15-16H2
InChIKey
VQEHBLGYANQWEA-UHFFFAOYSA-N
Compound name
3-[1-[4-(3-nitrophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

4
Patents

463.12018 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.12746 210.0
[M+Na]+ 486.10940 213.0
[M-H]- 462.11290 219.6
[M+NH4]+ 481.15400 215.4
[M+K]+ 502.08334 203.2
[M+H-H2O]+ 446.11744 202.9
[M+HCOO]- 508.11838 224.4
[M+CH3COO]- 522.13403 224.5
[M+Na-2H]- 484.09485 209.4
[M]+ 463.11963 209.7
[M]- 463.12073 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe