CID 16429040

606952-70-9

Structural Information

Molecular Formula
C21H19N3O5S
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=C(C(=C4)OC)OC)OC)/SC3=N2
InChI
InChI=1S/C21H19N3O5S/c1-26-14-7-5-13(6-8-14)19-22-21-24(23-19)20(25)17(30-21)11-12-9-15(27-2)18(29-4)16(10-12)28-3/h5-11H,1-4H3/b17-11+
InChIKey
GTFBSSBLHMSIDE-GZTJUZNOSA-N
Compound name
(5E)-2-(4-methoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[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

425.10455 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.11183 200.2
[M+Na]+ 448.09377 213.3
[M-H]- 424.09727 210.0
[M+NH4]+ 443.13837 212.2
[M+K]+ 464.06771 208.3
[M+H-H2O]+ 408.10181 192.0
[M+HCOO]- 470.10275 218.8
[M+CH3COO]- 484.11840 211.7
[M+Na-2H]- 446.07922 197.9
[M]+ 425.10400 213.1
[M]- 425.10510 213.1
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.