CID 135491400

Chembl374822

Structural Information

Molecular Formula
C17H17N5O4S
SMILES
C1CCC(CC1)N\2C(=O)CS/C2=N/N=C\3/C4=C(C=CC(=C4)[N+](=O)[O-])NC3=O
InChI
InChI=1S/C17H17N5O4S/c23-14-9-27-17(21(14)10-4-2-1-3-5-10)20-19-15-12-8-11(22(25)26)6-7-13(12)18-16(15)24/h6-8,10H,1-5,9H2,(H,18,19,24)/b20-17+
InChIKey
AVXYSYZIKJNNLT-LVZFUZTISA-N
Compound name
(2E)-3-cyclohexyl-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

387.10013 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10741 186.7
[M+Na]+ 410.08935 189.9
[M-H]- 386.09285 195.4
[M+NH4]+ 405.13395 198.9
[M+K]+ 426.06329 181.2
[M+H-H2O]+ 370.09739 182.7
[M+HCOO]- 432.09833 202.0
[M+CH3COO]- 446.11398 214.9
[M+Na-2H]- 408.07480 187.1
[M]+ 387.09958 180.1
[M]- 387.10068 180.1
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.