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 196.5
[M+Na]+ 431.07845 206.2
[M-H]- 407.08195 205.6
[M+NH4]+ 426.12305 207.4
[M+K]+ 447.05239 195.7
[M+H-H2O]+ 391.08649 191.8
[M+HCOO]- 453.08743 215.6
[M+CH3COO]- 467.10308 214.0
[M+Na-2H]- 429.06390 198.5
[M]+ 408.08868 201.6
[M]- 408.08978 201.6
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.