CID 1830361

617694-42-5

Structural Information

Molecular Formula
C20H19N3O3S2
SMILES
CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=CS4)S2)OCC
InChI
InChI=1S/C20H19N3O3S2/c1-3-9-26-14-8-7-13(11-15(14)25-4-2)12-17-19(24)23-20(28-17)21-18(22-23)16-6-5-10-27-16/h5-8,10-12H,3-4,9H2,1-2H3/b17-12-
InChIKey
NHDSURKKBJGQMB-ATVHPVEESA-N
Compound name
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

413.0868 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09408 197.2
[M+Na]+ 436.07602 212.0
[M-H]- 412.07952 207.5
[M+NH4]+ 431.12062 212.6
[M+K]+ 452.04996 205.8
[M+H-H2O]+ 396.08406 191.8
[M+HCOO]- 458.08500 213.8
[M+CH3COO]- 472.10065 209.4
[M+Na-2H]- 434.06147 192.9
[M]+ 413.08625 210.3
[M]- 413.08735 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.