CID 1932732

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

Structural Information

Molecular Formula
C20H16N4O4S
SMILES
CC(C)OC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=CC=C4)[N+](=O)[O-])/SC3=N2
InChI
InChI=1S/C20H16N4O4S/c1-12(2)28-16-8-6-14(7-9-16)18-21-20-23(22-18)19(25)17(29-20)11-13-4-3-5-15(10-13)24(26)27/h3-12H,1-2H3/b17-11+
InChIKey
KOKULQMNUBAGHB-GZTJUZNOSA-N
Compound name
(5E)-5-[(3-nitrophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[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

408.08923 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09651 190.8
[M+Na]+ 431.07845 205.7
[M+NH4]+ 426.12305 196.9
[M+K]+ 447.05239 203.2
[M-H]- 407.08195 195.8
[M+Na-2H]- 429.06390 198.0
[M]+ 408.08868 194.6
[M]- 408.08978 194.6
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.