CID 1986795

617694-43-6

Structural Information

Molecular Formula
C26H29N3O3S
SMILES
CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)C(C)(C)C)S2)OCC
InChI
InChI=1S/C26H29N3O3S/c1-6-14-32-20-13-8-17(15-21(20)31-7-2)16-22-24(30)29-25(33-22)27-23(28-29)18-9-11-19(12-10-18)26(3,4)5/h8-13,15-16H,6-7,14H2,1-5H3/b22-16-
InChIKey
GUDYYZOEVUNKOC-JWGURIENSA-N
Compound name
(5Z)-2-(4-tert-butylphenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[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

463.19296 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.20024 216.3
[M+Na]+ 486.18218 230.8
[M+NH4]+ 481.22678 222.2
[M+K]+ 502.15612 224.3
[M-H]- 462.18568 220.1
[M+Na-2H]- 484.16763 222.5
[M]+ 463.19241 220.1
[M]- 463.19351 220.1
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.