CID 16429037

538340-02-2

Structural Information

Molecular Formula
C21H19N3O4S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=C(C=C4)OC)OC)/SC3=N2
InChI
InChI=1S/C21H19N3O4S/c1-4-28-15-8-6-14(7-9-15)19-22-21-24(23-19)20(25)18(29-21)12-13-5-10-16(26-2)17(11-13)27-3/h5-12H,4H2,1-3H3/b18-12+
InChIKey
MCSLWWZDFNAFGT-LDADJPATSA-N
Compound name
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[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

409.10962 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11690 197.2
[M+Na]+ 432.09884 210.0
[M-H]- 408.10234 206.6
[M+NH4]+ 427.14344 209.8
[M+K]+ 448.07278 204.2
[M+H-H2O]+ 392.10688 188.8
[M+HCOO]- 454.10782 215.8
[M+CH3COO]- 468.12347 208.7
[M+Na-2H]- 430.08429 195.3
[M]+ 409.10907 208.4
[M]- 409.11017 208.4
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.