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]+ 378.12708 191.0
[M+Na]+ 400.10902 203.9
[M-H]- 376.11252 200.1
[M+NH4]+ 395.15362 205.0
[M+K]+ 416.08296 196.6
[M+H-H2O]+ 360.11706 182.5
[M+HCOO]- 422.11800 209.4
[M+CH3COO]- 436.13365 202.7
[M+Na-2H]- 398.09447 189.2
[M]+ 377.11925 199.2
[M]- 377.12035 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.