CID 11695803

5-benzylidene-3-(4-nitrobenzyl)-1,3-thiazolidine-2,4-dione

Structural Information

Molecular Formula
C17H12N2O4S
SMILES
C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=O)S2)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O4S/c20-16-15(10-12-4-2-1-3-5-12)24-17(21)18(16)11-13-6-8-14(9-7-13)19(22)23/h1-10H,11H2/b15-10+
InChIKey
UABQQUDUUUKMGB-XNTDXEJSSA-N
Compound name
(5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.05908 178.9
[M+Na]+ 363.04102 185.6
[M-H]- 339.04452 187.8
[M+NH4]+ 358.08562 191.9
[M+K]+ 379.01496 175.7
[M+H-H2O]+ 323.04906 174.9
[M+HCOO]- 385.05000 197.0
[M+CH3COO]- 399.06565 200.7
[M+Na-2H]- 361.02647 179.6
[M]+ 340.05125 177.4
[M]- 340.05235 177.4
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.