CID 1888944

(5e)-5-(2-nitrobenzylidene)-2-(4-propoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C20H16N4O4S
SMILES
CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=CC=C4[N+](=O)[O-])/SC3=N2
InChI
InChI=1S/C20H16N4O4S/c1-2-11-28-15-9-7-13(8-10-15)18-21-20-23(22-18)19(25)17(29-20)12-14-5-3-4-6-16(14)24(26)27/h3-10,12H,2,11H2,1H3/b17-12+
InChIKey
XEQTVALXXHDPPX-SFQUDFHCSA-N
Compound name
(5E)-5-[(2-nitrophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.08923 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09651 191.9
[M+Na]+ 431.07845 207.2
[M+NH4]+ 426.12305 198.1
[M+K]+ 447.05239 203.8
[M-H]- 407.08195 197.1
[M+Na-2H]- 429.06390 199.2
[M]+ 408.08868 195.8
[M]- 408.08978 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.