CID 6386417

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

Structural Information

Molecular Formula
C17H11ClN2O4S
SMILES
C1=CC(=CC=C1CN2C(=O)/C(=C\C3=CC=C(C=C3)Cl)/SC2=O)[N+](=O)[O-]
InChI
InChI=1S/C17H11ClN2O4S/c18-13-5-1-11(2-6-13)9-15-16(21)19(17(22)25-15)10-12-3-7-14(8-4-12)20(23)24/h1-9H,10H2/b15-9+
InChIKey
CNTBTZNBKYZJKZ-OQLLNIDSSA-N
Compound name
(5E)-5-[(4-chlorophenyl)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

374.01282 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02010 187.0
[M+Na]+ 397.00204 194.8
[M-H]- 373.00554 195.8
[M+NH4]+ 392.04664 199.7
[M+K]+ 412.97598 183.8
[M+H-H2O]+ 357.01008 183.9
[M+HCOO]- 419.01102 200.3
[M+CH3COO]- 433.02667 205.5
[M+Na-2H]- 394.98749 186.4
[M]+ 374.01227 188.0
[M]- 374.01337 188.0
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.