CID 6375444

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

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
CCCOC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)OCC)S2
InChI
InChI=1S/C22H21N3O3S/c1-3-13-28-18-9-5-15(6-10-18)14-19-21(26)25-22(29-19)23-20(24-25)16-7-11-17(12-8-16)27-4-2/h5-12,14H,3-4,13H2,1-2H3/b19-14+
InChIKey
VTUFTEMCRXWGLQ-XMHGGMMESA-N
Compound name
(5E)-2-(4-ethoxyphenyl)-5-[(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

407.13037 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 197.8
[M+Na]+ 430.11959 213.2
[M+NH4]+ 425.16419 204.5
[M+K]+ 446.09353 206.1
[M-H]- 406.12309 202.2
[M+Na-2H]- 428.10504 205.1
[M]+ 407.12982 201.8
[M]- 407.13092 201.8
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.