CID 1590278

(5z)-2-(4-butoxyphenyl)-5-(2,4-dichlorobenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C21H17Cl2N3O2S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=C(C=C(C=C4)Cl)Cl)/SC3=N2
InChI
InChI=1S/C21H17Cl2N3O2S/c1-2-3-10-28-16-8-5-13(6-9-16)19-24-21-26(25-19)20(27)18(29-21)11-14-4-7-15(22)12-17(14)23/h4-9,11-12H,2-3,10H2,1H3/b18-11-
InChIKey
AUJOODSTVONIEW-WQRHYEAKSA-N
Compound name
(5Z)-2-(4-butoxyphenyl)-5-[(2,4-dichlorophenyl)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

445.04184 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.04912 204.1
[M+Na]+ 468.03106 221.8
[M+NH4]+ 463.07566 211.8
[M+K]+ 484.00500 212.6
[M-H]- 444.03456 208.9
[M+Na-2H]- 466.01651 211.5
[M]+ 445.04129 209.2
[M]- 445.04239 209.2
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.