CID 1984214

618078-25-4

Structural Information

Molecular Formula
C25H23N3O4S
SMILES
CCCOC1=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/C25H23N3O4S/c1-4-12-31-19-11-10-16(13-20(19)30-5-2)14-21-24(29)28-25(33-21)26-23(27-28)22-15(3)17-8-6-7-9-18(17)32-22/h6-11,13-14H,4-5,12H2,1-3H3/b21-14+
InChIKey
YQDNWMISUDCUNQ-KGENOOAVSA-N
Compound name
(5E)-5-[(3-ethoxy-4-propoxyphenyl)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

461.14093 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.14821 211.1
[M+Na]+ 484.13015 227.4
[M+NH4]+ 479.17475 217.7
[M+K]+ 500.10409 222.6
[M-H]- 460.13365 217.1
[M+Na-2H]- 482.11560 216.5
[M]+ 461.14038 215.8
[M]- 461.14148 215.8
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.