PubChemLite - (5z)-5-(3-ethoxy-4-propoxybenzylidene)-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one (C23H23N3O3S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)C)S2)OCC

InChI

InChI=1S/C23H23N3O3S/c1-4-12-29-18-11-8-16(13-19(18)28-5-2)14-20-22(27)26-23(30-20)24-21(25-26)17-9-6-15(3)7-10-17/h6-11,13-14H,4-5,12H2,1-3H3/b20-14-

InChIKey

AMKMLKDMDJEACU-ZHZULCJRSA-N

Compound name

(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

Related CIDs

2D Structure

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]+	422.15331	203.0
[M+Na]+	444.13525	215.3
[M-H]-	420.13875	212.0
[M+NH4]+	439.17985	215.3
[M+K]+	460.10919	208.3
[M+H-H2O]+	404.14329	194.3
[M+HCOO]-	466.14423	220.7
[M+CH3COO]-	480.15988	213.8
[M+Na-2H]-	442.12070	199.8
[M]+	421.14548	213.5
[M]-	421.14658	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.15331

203.0

[M+Na]+

444.13525

215.3

[M-H]-

420.13875

212.0

[M+NH4]+

439.17985

215.3

[M+K]+

460.10919

208.3

[M+H-H2O]+

404.14329

194.3

[M+HCOO]-

466.14423

220.7

[M+CH3COO]-

480.15988

213.8

[M+Na-2H]-

442.12070

199.8

[M]+

421.14548

213.5

[M]-

421.14658

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5z)-5-(3-ethoxy-4-propoxybenzylidene)-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe