CID 135491407

Chembl229724

Structural Information

Molecular Formula
C18H12N6O6S
SMILES
CC1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H12N6O6S/c1-9-17(26)22(10-2-4-11(5-3-10)23(27)28)18(31-9)21-20-15-13-8-12(24(29)30)6-7-14(13)19-16(15)25/h2-9H,1H3,(H,19,20,25)/b21-18+
InChIKey
FAOCGUYHEMDHEJ-DYTRJAOYSA-N
Compound name
(2E)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-(4-nitrophenyl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.0539 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06118 200.3
[M+Na]+ 463.04312 203.4
[M-H]- 439.04662 209.9
[M+NH4]+ 458.08772 208.7
[M+K]+ 479.01706 190.4
[M+H-H2O]+ 423.05116 199.8
[M+HCOO]- 485.05210 218.6
[M+CH3COO]- 499.06775 220.2
[M+Na-2H]- 461.02857 205.0
[M]+ 440.05335 195.7
[M]- 440.05445 195.7
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.