CID 5776110

606955-13-9

Structural Information

Molecular Formula
C24H21N3O3S
SMILES
CCCCOC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=C(C5=CC=CC=C5O4)C)S2
InChI
InChI=1S/C24H21N3O3S/c1-3-4-13-29-17-11-9-16(10-12-17)14-20-23(28)27-24(31-20)25-22(26-27)21-15(2)18-7-5-6-8-19(18)30-21/h5-12,14H,3-4,13H2,1-2H3/b20-14+
InChIKey
CEAUOSPCLJQEQM-XSFVSMFZSA-N
Compound name
(5E)-5-[(4-butoxyphenyl)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

431.13037 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13765 202.4
[M+Na]+ 454.11959 219.1
[M+NH4]+ 449.16419 209.8
[M+K]+ 470.09353 213.9
[M-H]- 430.12309 208.7
[M+Na-2H]- 452.10504 208.8
[M]+ 431.12982 207.3
[M]- 431.13092 207.3
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.