CID 44721580

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

Structural Information

Molecular Formula
C17H11BrN2O4S
SMILES
C1=CC(=CC(=C1)Br)/C=C/2\C(=O)N(C(=O)S2)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H11BrN2O4S/c18-13-3-1-2-12(8-13)9-15-16(21)19(17(22)25-15)10-11-4-6-14(7-5-11)20(23)24/h1-9H,10H2/b15-9+
InChIKey
UPQVOMLOAVUJTF-OQLLNIDSSA-N
Compound name
(5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.96228 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.96956 182.7
[M+Na]+ 440.95150 193.1
[M-H]- 416.95500 194.1
[M+NH4]+ 435.99610 197.1
[M+K]+ 456.92544 175.9
[M+H-H2O]+ 400.95954 185.2
[M+HCOO]- 462.96048 198.8
[M+CH3COO]- 476.97613 210.3
[M+Na-2H]- 438.93695 184.8
[M]+ 417.96173 201.1
[M]- 417.96283 201.1
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.