CID 135491526

Chembl228898

Structural Information

Molecular Formula
C14H11N5O4S
SMILES
C=CCN\1C(=O)CS/C1=N/N=C\2/C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C14H11N5O4S/c1-2-5-18-11(20)7-24-14(18)17-16-12-9-6-8(19(22)23)3-4-10(9)15-13(12)21/h2-4,6H,1,5,7H2,(H,15,16,21)/b17-14+
InChIKey
BCPVCDDKQQAILG-SAPNQHFASA-N
Compound name
(2E)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.05316 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06044 177.0
[M+Na]+ 368.04238 183.7
[M-H]- 344.04588 183.9
[M+NH4]+ 363.08698 191.7
[M+K]+ 384.01632 174.7
[M+H-H2O]+ 328.05042 174.0
[M+HCOO]- 390.05136 196.2
[M+CH3COO]- 404.06701 207.7
[M+Na-2H]- 366.02783 179.0
[M]+ 345.05261 175.1
[M]- 345.05371 175.1
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.