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]+ 394.121996 194.0
[M+Na]+ 416.103938 206.4
[M-H]- 392.107444 203.0
[M+NH4]+ 411.148543 207.1
[M+K]+ 432.077878 199.8
[M+H-H2O]+ 376.111980 185.4
[M+HCOO]- 438.112921 212.5
[M+CH3COO]- 452.128571 205.4
[M+Na-2H]- 414.089386 192.4
[M]+ 393.11417142 203.4
[M]- 393.11526858 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.