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 198.0
[M+Na]+ 428.10394 210.2
[M-H]- 404.10744 206.8
[M+NH4]+ 423.14854 210.5
[M+K]+ 444.07788 202.8
[M+H-H2O]+ 388.11198 189.2
[M+HCOO]- 450.11292 216.3
[M+CH3COO]- 464.12857 208.9
[M+Na-2H]- 426.08939 195.9
[M]+ 405.11417 207.0
[M]- 405.11527 207.0
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.