CID 2060717

(5e)-5-(4-ethoxy-3-methoxybenzylidene)-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C21H19N3O3S
SMILES
CCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)C)S2)OC
InChI
InChI=1S/C21H19N3O3S/c1-4-27-16-10-7-14(11-17(16)26-3)12-18-20(25)24-21(28-18)22-19(23-24)15-8-5-13(2)6-9-15/h5-12H,4H2,1-3H3/b18-12+
InChIKey
MSRIOXIOKSAGBZ-LDADJPATSA-N
Compound name
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[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

393.11472 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.121996 194.5
[M+Na]+ 416.103938 207.7
[M-H]- 392.107444 203.9
[M+NH4]+ 411.148543 207.9
[M+K]+ 432.077878 201.1
[M+H-H2O]+ 376.111980 186.1
[M+HCOO]- 438.112921 212.9
[M+CH3COO]- 452.128571 206.2
[M+Na-2H]- 414.089386 192.2
[M]+ 393.11417142 204.4
[M]- 393.11526858 204.4
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.