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 196.2
[M+Na]+ 432.08108 209.8
[M-H]- 408.08458 205.1
[M+NH4]+ 427.12568 209.7
[M+K]+ 448.05502 201.8
[M+H-H2O]+ 392.08912 189.2
[M+HCOO]- 454.09006 209.8
[M+CH3COO]- 468.10571 207.3
[M+Na-2H]- 430.06653 193.3
[M]+ 409.09131 205.6
[M]- 409.09241 205.6
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.