CID 6517972

(5z)-5-(4-ethylbenzylidene)-2-(3-methyl-1-benzofuran-2-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C22H17N3O2S
SMILES
CCC1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=C(C5=CC=CC=C5O4)C)S2
InChI
InChI=1S/C22H17N3O2S/c1-3-14-8-10-15(11-9-14)12-18-21(26)25-22(28-18)23-20(24-25)19-13(2)16-6-4-5-7-17(16)27-19/h4-12H,3H2,1-2H3/b18-12-
InChIKey
AXQYTOZGZMRWSJ-PDGQHHTCSA-N
Compound name
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[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

387.10416 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11144 193.3
[M+Na]+ 410.09338 209.2
[M-H]- 386.09688 205.6
[M+NH4]+ 405.13798 209.0
[M+K]+ 426.06732 203.1
[M+H-H2O]+ 370.10142 187.3
[M+HCOO]- 432.10236 212.8
[M+CH3COO]- 446.11801 206.4
[M+Na-2H]- 408.07883 190.9
[M]+ 387.10361 204.3
[M]- 387.10471 204.3
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.