CID 45046857

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

Structural Information

Molecular Formula
C17H11N3O6S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/2\C(=O)N(C(=O)S2)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H11N3O6S/c21-16-15(9-12-2-1-3-14(8-12)20(25)26)27-17(22)18(16)10-11-4-6-13(7-5-11)19(23)24/h1-9H,10H2/b15-9+
InChIKey
BXZGFZOJHAAJRI-OQLLNIDSSA-N
Compound name
(5E)-3-[(4-nitrophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.03687 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.04415 191.3
[M+Na]+ 408.02609 195.4
[M-H]- 384.02959 199.7
[M+NH4]+ 403.07069 200.6
[M+K]+ 424.00003 181.9
[M+H-H2O]+ 368.03413 190.8
[M+HCOO]- 430.03507 209.0
[M+CH3COO]- 444.05072 203.7
[M+Na-2H]- 406.01154 193.9
[M]+ 385.03632 187.4
[M]- 385.03742 187.4
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.