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]+ 330.12708 177.3
[M+Na]+ 352.10902 188.9
[M-H]- 328.11252 182.4
[M+NH4]+ 347.15362 193.2
[M+K]+ 368.08296 183.1
[M+H-H2O]+ 312.11706 169.4
[M+HCOO]- 374.11800 195.7
[M+CH3COO]- 388.13365 189.1
[M+Na-2H]- 350.09447 176.8
[M]+ 329.11925 185.9
[M]- 329.12035 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.