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 216.8
[M+Na]+ 498.14582 230.5
[M-H]- 474.14932 228.6
[M+NH4]+ 493.19042 228.6
[M+K]+ 514.11976 225.2
[M+H-H2O]+ 458.15386 210.2
[M+HCOO]- 520.15480 234.9
[M+CH3COO]- 534.17045 227.9
[M+Na-2H]- 496.13127 212.4
[M]+ 475.15605 231.7
[M]- 475.15715 231.7
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.