CID 5895202

(5e)-2-(3-methyl-1-benzofuran-2-yl)-5-(4-propoxybenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C23H19N3O3S
SMILES
CCCOC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=C(C5=CC=CC=C5O4)C)S2
InChI
InChI=1S/C23H19N3O3S/c1-3-12-28-16-10-8-15(9-11-16)13-19-22(27)26-23(30-19)24-21(25-26)20-14(2)17-6-4-5-7-18(17)29-20/h4-11,13H,3,12H2,1-2H3/b19-13+
InChIKey
XGTCJOQAVZSNRB-CPNJWEJPSA-N
Compound name
(5E)-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-propoxyphenyl)methylidene]-[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

417.11472 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12200 200.4
[M+Na]+ 440.10394 215.4
[M-H]- 416.10744 212.6
[M+NH4]+ 435.14854 214.7
[M+K]+ 456.07788 209.9
[M+H-H2O]+ 400.11198 194.2
[M+HCOO]- 462.11292 219.7
[M+CH3COO]- 476.12857 212.9
[M+Na-2H]- 438.08939 197.9
[M]+ 417.11417 213.0
[M]- 417.11527 213.0
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.