CID 135491399

Chembl375037

Structural Information

Molecular Formula
C12H9N5O4S
SMILES
CN\1C(=O)CS/C1=N/N=C\2/C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C12H9N5O4S/c1-16-9(18)5-22-12(16)15-14-10-7-4-6(17(20)21)2-3-8(7)13-11(10)19/h2-4H,5H2,1H3,(H,13,14,19)/b15-12+
InChIKey
RUCDYYAWTLCHKR-NTCAYCPXSA-N
Compound name
(2E)-3-methyl-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

319.03754 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04482 168.4
[M+Na]+ 342.02676 175.8
[M-H]- 318.03026 175.7
[M+NH4]+ 337.07136 184.3
[M+K]+ 358.00070 167.8
[M+H-H2O]+ 302.03480 165.7
[M+HCOO]- 364.03574 188.2
[M+CH3COO]- 378.05139 202.7
[M+Na-2H]- 340.01221 171.4
[M]+ 319.03699 166.6
[M]- 319.03809 166.6
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.