CID 1829562

(5z)-5-(4-butoxy-3-ethoxybenzylidene)-2-(3-pyridinyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C22H22N4O3S
SMILES
CCCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CN=CC=C4)S2)OCC
InChI
InChI=1S/C22H22N4O3S/c1-3-5-11-29-17-9-8-15(12-18(17)28-4-2)13-19-21(27)26-22(30-19)24-20(25-26)16-7-6-10-23-14-16/h6-10,12-14H,3-5,11H2,1-2H3/b19-13-
InChIKey
BKGIAMKHJXOTAN-UYRXBGFRSA-N
Compound name
(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

422.14127 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14855 201.7
[M+Na]+ 445.13049 213.5
[M-H]- 421.13399 209.2
[M+NH4]+ 440.17509 212.2
[M+K]+ 461.10443 206.5
[M+H-H2O]+ 405.13853 192.2
[M+HCOO]- 467.13947 218.4
[M+CH3COO]- 481.15512 211.8
[M+Na-2H]- 443.11594 199.5
[M]+ 422.14072 211.7
[M]- 422.14182 211.7
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.