CID 1828806

618078-22-1

Structural Information

Molecular Formula
C26H25N3O4S
SMILES
CCCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=C(C5=CC=CC=C5O4)C)S2)OCC
InChI
InChI=1S/C26H25N3O4S/c1-4-6-13-32-20-12-11-17(14-21(20)31-5-2)15-22-25(30)29-26(34-22)27-24(28-29)23-16(3)18-9-7-8-10-19(18)33-23/h7-12,14-15H,4-6,13H2,1-3H3/b22-15+
InChIKey
CBXFJCSLCJSUGZ-PXLXIMEGSA-N
Compound name
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[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

475.1566 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.16388 215.4
[M+Na]+ 498.14582 231.4
[M+NH4]+ 493.19042 221.9
[M+K]+ 514.11976 226.5
[M-H]- 474.14932 221.3
[M+Na-2H]- 496.13127 220.6
[M]+ 475.15605 220.0
[M]- 475.15715 220.0
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.