CID 135491393

Chembl228735

Structural Information

Molecular Formula
C13H11N5O4S
SMILES
CCN\1C(=O)CS/C1=N/N=C\2/C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C13H11N5O4S/c1-2-17-10(19)6-23-13(17)16-15-11-8-5-7(18(21)22)3-4-9(8)14-12(11)20/h3-5H,2,6H2,1H3,(H,14,15,20)/b16-13+
InChIKey
RYRIIKXXTHWTCG-DTQAZKPQSA-N
Compound name
(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06044 172.8
[M+Na]+ 356.04238 179.7
[M-H]- 332.04588 179.9
[M+NH4]+ 351.08698 188.1
[M+K]+ 372.01632 171.6
[M+H-H2O]+ 316.05042 170.0
[M+HCOO]- 378.05136 192.2
[M+CH3COO]- 392.06701 205.6
[M+Na-2H]- 354.02783 175.4
[M]+ 333.05261 171.3
[M]- 333.05371 171.3
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.