CID 2060712

(5e)-2-(4-ethoxyphenyl)-5-(4-ethylbenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C21H19N3O2S
SMILES
CCC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)OCC)S2
InChI
InChI=1S/C21H19N3O2S/c1-3-14-5-7-15(8-6-14)13-18-20(25)24-21(27-18)22-19(23-24)16-9-11-17(12-10-16)26-4-2/h5-13H,3-4H2,1-2H3/b18-13+
InChIKey
RVYAYITXYZVSDL-QGOAFFKASA-N
Compound name
(5E)-2-(4-ethoxyphenyl)-5-[(4-ethylphenyl)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

377.1198 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.127076 191.0
[M+Na]+ 400.109018 203.9
[M-H]- 376.112524 200.1
[M+NH4]+ 395.153623 205.0
[M+K]+ 416.082958 196.6
[M+H-H2O]+ 360.117060 182.5
[M+HCOO]- 422.118001 209.4
[M+CH3COO]- 436.133651 202.7
[M+Na-2H]- 398.094466 189.2
[M]+ 377.11925142 199.2
[M]- 377.12034858 199.2
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.