CID 135491406

Chembl390058

Structural Information

Molecular Formula
C19H15N5O4S
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)C
InChI
InChI=1S/C19H15N5O4S/c1-10-3-5-12(6-4-10)23-18(26)11(2)29-19(23)22-21-16-14-9-13(24(27)28)7-8-15(14)20-17(16)25/h3-9,11H,1-2H3,(H,20,21,25)/b22-19+
InChIKey
NNGUTXJLGAQIQD-ZBJSNUHESA-N
Compound name
(2E)-5-methyl-3-(4-methylphenyl)-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

409.08447 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09175 195.0
[M+Na]+ 432.07369 201.8
[M-H]- 408.07719 205.4
[M+NH4]+ 427.11829 207.0
[M+K]+ 448.04763 191.9
[M+H-H2O]+ 392.08173 191.0
[M+HCOO]- 454.08267 213.6
[M+CH3COO]- 468.09832 222.0
[M+Na-2H]- 430.05914 195.6
[M]+ 409.08392 193.9
[M]- 409.08502 193.9
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.