CID 6297003

606954-34-1

Structural Information

Molecular Formula
C21H19N3O3S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CC=CC=C4OCC)/SC3=N2
InChI
InChI=1S/C21H19N3O3S/c1-3-26-16-11-9-14(10-12-16)19-22-21-24(23-19)20(25)18(28-21)13-15-7-5-6-8-17(15)27-4-2/h5-13H,3-4H2,1-2H3/b18-13-
InChIKey
POLORKNJPHGGQJ-AQTBWJFISA-N
Compound name
(5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[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

393.11472 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12200 194.0
[M+Na]+ 416.10394 206.4
[M-H]- 392.10744 203.0
[M+NH4]+ 411.14854 207.1
[M+K]+ 432.07788 199.8
[M+H-H2O]+ 376.11198 185.4
[M+HCOO]- 438.11292 212.5
[M+CH3COO]- 452.12857 205.4
[M+Na-2H]- 414.08939 192.4
[M]+ 393.11417 203.4
[M]- 393.11527 203.4
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.