CID 1783678

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

Structural Information

Molecular Formula
C17H19N3O2S
SMILES
CCCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC=N3)S2
InChI
InChI=1S/C17H19N3O2S/c1-2-3-4-7-10-22-14-9-6-5-8-13(14)11-15-16(21)20-17(23-15)18-12-19-20/h5-6,8-9,11-12H,2-4,7,10H2,1H3/b15-11+
InChIKey
CAYIDANCUWWAMC-RVDMUPIBSA-N
Compound name
(5E)-5-[(2-hexoxyphenyl)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

329.1198 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.127076 177.3
[M+Na]+ 352.109018 188.9
[M-H]- 328.112524 182.4
[M+NH4]+ 347.153623 193.2
[M+K]+ 368.082958 183.1
[M+H-H2O]+ 312.117060 169.4
[M+HCOO]- 374.118001 195.7
[M+CH3COO]- 388.133651 189.1
[M+Na-2H]- 350.094466 176.8
[M]+ 329.11925142 185.9
[M]- 329.12034858 185.9
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.