CID 16429307

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

Structural Information

Molecular Formula
C22H21N3O2S
SMILES
CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)CC)/SC3=N2
InChI
InChI=1S/C22H21N3O2S/c1-3-13-27-18-11-9-17(10-12-18)20-23-22-25(24-20)21(26)19(28-22)14-16-7-5-15(4-2)6-8-16/h5-12,14H,3-4,13H2,1-2H3/b19-14+
InChIKey
MLTKTXOTNPNRNH-XMHGGMMESA-N
Compound name
(5E)-5-[(4-ethylphenyl)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

391.13544 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14272 194.4
[M+Na]+ 414.12466 210.3
[M+NH4]+ 409.16926 201.7
[M+K]+ 430.09860 202.7
[M-H]- 390.12816 199.2
[M+Na-2H]- 412.11011 202.1
[M]+ 391.13489 198.6
[M]- 391.13599 198.6
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.