CID 135491394

Chembl228899

Structural Information

Molecular Formula
C17H11N5O4S
SMILES
C1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=CC=C4
InChI
InChI=1S/C17H11N5O4S/c23-14-9-27-17(21(14)10-4-2-1-3-5-10)20-19-15-12-8-11(22(25)26)6-7-13(12)18-16(15)24/h1-8H,9H2,(H,18,19,24)/b20-17+
InChIKey
IKCAYIWRJMZJNT-LVZFUZTISA-N
Compound name
(2E)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.05316 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.06044 184.6
[M+Na]+ 404.04238 190.7
[M-H]- 380.04588 194.7
[M+NH4]+ 399.08698 197.3
[M+K]+ 420.01632 181.4
[M+H-H2O]+ 364.05042 180.4
[M+HCOO]- 426.05136 204.1
[M+CH3COO]- 440.06701 213.7
[M+Na-2H]- 402.02783 187.4
[M]+ 381.05261 182.1
[M]- 381.05371 182.1
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.