CID 6480807

Chembl4446873

Structural Information

Molecular Formula
C16H14N4O4S
SMILES
CC1=NC=C(N1CCN2C(=O)/C(=C/C3=CC=CC=C3)/SC2=O)[N+](=O)[O-]
InChI
InChI=1S/C16H14N4O4S/c1-11-17-10-14(20(23)24)18(11)7-8-19-15(21)13(25-16(19)22)9-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3/b13-9-
InChIKey
IMANMSZSFSLTNW-LCYFTJDESA-N
Compound name
(5Z)-5-benzylidene-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

358.07358 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08086 184.3
[M+Na]+ 381.06280 192.1
[M-H]- 357.06630 191.6
[M+NH4]+ 376.10740 196.2
[M+K]+ 397.03674 182.8
[M+H-H2O]+ 341.07084 180.2
[M+HCOO]- 403.07178 201.0
[M+CH3COO]- 417.08743 204.4
[M+Na-2H]- 379.04825 182.8
[M]+ 358.07303 184.5
[M]- 358.07413 184.5
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.