CID 1985348

(5z)-2-(4-chlorophenyl)-5-(3-ethoxy-4-propoxybenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C22H20ClN3O3S
SMILES
CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Cl)S2)OCC
InChI
InChI=1S/C22H20ClN3O3S/c1-3-11-29-17-10-5-14(12-18(17)28-4-2)13-19-21(27)26-22(30-19)24-20(25-26)15-6-8-16(23)9-7-15/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKey
JJHJRJKBCCVPOQ-UYRXBGFRSA-N
Compound name
(5Z)-2-(4-chlorophenyl)-5-[(3-ethoxy-4-propoxyphenyl)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

441.0914 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.09868 205.9
[M+Na]+ 464.08062 219.2
[M-H]- 440.08412 214.9
[M+NH4]+ 459.12522 218.2
[M+K]+ 480.05456 211.3
[M+H-H2O]+ 424.08866 197.4
[M+HCOO]- 486.08960 219.2
[M+CH3COO]- 500.10525 216.6
[M+Na-2H]- 462.06607 202.6
[M]+ 441.09085 218.0
[M]- 441.09195 218.0
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.