CID 135491397

Chembl228952

Structural Information

Molecular Formula
C17H10ClN5O4S
SMILES
C1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H10ClN5O4S/c18-9-1-3-10(4-2-9)22-14(24)8-28-17(22)21-20-15-12-7-11(23(26)27)5-6-13(12)19-16(15)25/h1-7H,8H2,(H,19,20,25)/b21-17+
InChIKey
KPWRKZIJHZGWKG-HEHNFIMWSA-N
Compound name
(2E)-3-(4-chlorophenyl)-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

415.0142 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.02148 195.7
[M+Na]+ 438.00342 202.8
[M-H]- 414.00692 205.7
[M+NH4]+ 433.04802 208.0
[M+K]+ 453.97736 192.5
[M+H-H2O]+ 398.01146 192.3
[M+HCOO]- 460.01240 210.3
[M+CH3COO]- 474.02805 218.4
[M+Na-2H]- 435.98887 196.9
[M]+ 415.01365 195.6
[M]- 415.01475 195.6
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.