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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.080856	192.1
[M+Na]+	417.062798	202.2
[M-H]-	393.066304	201.3
[M+NH4]+	412.107403	203.6
[M+K]+	433.036738	192.0
[M+H-H2O]+	377.070840	187.6
[M+HCOO]-	439.071781	211.5
[M+CH3COO]-	453.087431	211.2
[M+Na-2H]-	415.048246	194.6
[M]+	394.07303142	196.9
[M]-	394.07412858	196.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.