CID 16429328

606949-43-3

Structural Information

Molecular Formula
C22H19N3O3S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)OCC=C)/SC3=N2
InChI
InChI=1S/C22H19N3O3S/c1-3-13-28-18-9-5-15(6-10-18)14-19-21(26)25-22(29-19)23-20(24-25)16-7-11-17(12-8-16)27-4-2/h3,5-12,14H,1,4,13H2,2H3/b19-14+
InChIKey
AVYQINABDURTQE-XMHGGMMESA-N
Compound name
(5E)-2-(4-ethoxyphenyl)-5-[(4-prop-2-enoxyphenyl)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

405.11472 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12200 197.3
[M+Na]+ 428.10394 212.7
[M+NH4]+ 423.14854 203.8
[M+K]+ 444.07788 205.6
[M-H]- 404.10744 201.5
[M+Na-2H]- 426.08939 204.5
[M]+ 405.11417 201.2
[M]- 405.11527 201.2
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.