CID 2060653

(5e)-5-[2-(hexyloxy)benzylidene]-2-(4-pyridinyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C22H22N4O2S
SMILES
CCCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2
InChI
InChI=1S/C22H22N4O2S/c1-2-3-4-7-14-28-18-9-6-5-8-17(18)15-19-21(27)26-22(29-19)24-20(25-26)16-10-12-23-13-11-16/h5-6,8-13,15H,2-4,7,14H2,1H3/b19-15+
InChIKey
OHZWLMMYPPAAAU-XDJHFCHBSA-N
Compound name
(5E)-5-[(2-hexoxyphenyl)methylidene]-2-pyridin-4-yl-[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

406.14636 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15364 198.1
[M+Na]+ 429.13558 209.6
[M-H]- 405.13908 205.2
[M+NH4]+ 424.18018 209.2
[M+K]+ 445.10952 201.9
[M+H-H2O]+ 389.14362 188.4
[M+HCOO]- 451.14456 214.8
[M+CH3COO]- 465.16021 208.2
[M+Na-2H]- 427.12103 196.4
[M]+ 406.14581 206.4
[M]- 406.14691 206.4
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.