CID 1887854

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

Structural Information

Molecular Formula
C21H19N3O2S2
SMILES
CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)SC)/SC3=N2
InChI
InChI=1S/C21H19N3O2S2/c1-3-12-26-16-8-6-15(7-9-16)19-22-21-24(23-19)20(25)18(28-21)13-14-4-10-17(27-2)11-5-14/h4-11,13H,3,12H2,1-2H3/b18-13+
InChIKey
QSNSZIPLHDQEPT-QGOAFFKASA-N
Compound name
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-propoxyphenyl)-[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

409.09186 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09914 195.0
[M+Na]+ 432.08108 210.5
[M+NH4]+ 427.12568 202.8
[M+K]+ 448.05502 201.1
[M-H]- 408.08458 200.1
[M+Na-2H]- 430.06653 202.1
[M]+ 409.09131 199.8
[M]- 409.09241 199.8
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.