CID 6480808

(5e)-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-5-(p-tolylmethylene)thiazolidine-2,4-dione

Structural Information

Molecular Formula
C17H16N4O4S
SMILES
CC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=O)S2)CCN3C(=NC=C3[N+](=O)[O-])C
InChI
InChI=1S/C17H16N4O4S/c1-11-3-5-13(6-4-11)9-14-16(22)20(17(23)26-14)8-7-19-12(2)18-10-15(19)21(24)25/h3-6,9-10H,7-8H2,1-2H3/b14-9+
InChIKey
SDJMLZCUWRBARK-NTEUORMPSA-N
Compound name
(5E)-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.08923 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09651 188.7
[M+Na]+ 395.07845 196.9
[M-H]- 371.08195 196.3
[M+NH4]+ 390.12305 200.3
[M+K]+ 411.05239 187.3
[M+H-H2O]+ 355.08649 184.8
[M+HCOO]- 417.08743 205.1
[M+CH3COO]- 431.10308 208.5
[M+Na-2H]- 393.06390 186.2
[M]+ 372.08868 189.7
[M]- 372.08978 189.7
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

No patent data available for this compound.