PubChemLite - (5e)-2-(4-propoxyphenyl)-5-(3,4,5-trimethoxybenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one (C23H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=C(C(=C4)OC)OC)OC)/SC3=N2

InChI

InChI=1S/C23H23N3O5S/c1-5-10-31-16-8-6-15(7-9-16)21-24-23-26(25-21)22(27)19(32-23)13-14-11-17(28-2)20(30-4)18(12-14)29-3/h6-9,11-13H,5,10H2,1-4H3/b19-13+

InChIKey

VYOGNTJFMNVBIF-CPNJWEJPSA-N

Compound name

(5E)-2-(4-propoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[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]+	454.14311	208.7
[M+Na]+	476.12505	220.8
[M-H]-	452.12855	218.1
[M+NH4]+	471.16965	219.5
[M+K]+	492.09899	215.4
[M+H-H2O]+	436.13309	200.0
[M+HCOO]-	498.13403	226.6
[M+CH3COO]-	512.14968	229.9
[M+Na-2H]-	474.11050	205.5
[M]+	453.13528	222.2
[M]-	453.13638	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14311

208.7

[M+Na]+

476.12505

220.8

[M-H]-

452.12855

218.1

[M+NH4]+

471.16965

219.5

[M+K]+

492.09899

215.4

[M+H-H2O]+

436.13309

200.0

[M+HCOO]-

498.13403

226.6

[M+CH3COO]-

512.14968

229.9

[M+Na-2H]-

474.11050

205.5

[M]+

453.13528

222.2

[M]-

453.13638

222.2

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

(5e)-2-(4-propoxyphenyl)-5-(3,4,5-trimethoxybenzylidene)[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