CID 5787566

606963-02-4

Structural Information

Molecular Formula
C24H25N3O4S
SMILES
CCCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)OC)S2)OCC
InChI
InChI=1S/C24H25N3O4S/c1-4-6-13-31-19-12-7-16(14-20(19)30-5-2)15-21-23(28)27-24(32-21)25-22(26-27)17-8-10-18(29-3)11-9-17/h7-12,14-15H,4-6,13H2,1-3H3/b21-15+
InChIKey
AJBRQGWLQFUPTD-RCCKNPSSSA-N
Compound name
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[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

451.1566 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.16388 210.5
[M+Na]+ 474.14582 225.3
[M+NH4]+ 469.19042 216.3
[M+K]+ 490.11976 218.5
[M-H]- 450.14932 214.5
[M+Na-2H]- 472.13127 216.6
[M]+ 451.15605 214.3
[M]- 451.15715 214.3
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.