CID 2139186

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

Structural Information

Molecular Formula
C19H14N4O4S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=CC=C4[N+](=O)[O-])/SC3=N2
InChI
InChI=1S/C19H14N4O4S/c1-2-27-14-9-7-12(8-10-14)17-20-19-22(21-17)18(24)16(28-19)11-13-5-3-4-6-15(13)23(25)26/h3-11H,2H2,1H3/b16-11+
InChIKey
XLCUHXFUWXXVSL-LFIBNONCSA-N
Compound name
(5E)-2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)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

394.07358 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08086 192.1
[M+Na]+ 417.06280 202.2
[M-H]- 393.06630 201.3
[M+NH4]+ 412.10740 203.6
[M+K]+ 433.03674 192.0
[M+H-H2O]+ 377.07084 187.6
[M+HCOO]- 439.07178 211.5
[M+CH3COO]- 453.08743 211.2
[M+Na-2H]- 415.04825 194.6
[M]+ 394.07303 196.9
[M]- 394.07413 196.9
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.