PubChemLite - 618078-25-4 (C25H23N3O4S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=C(C5=CC=CC=C5O4)C)S2)OCC

InChI

InChI=1S/C25H23N3O4S/c1-4-12-31-19-11-10-16(13-20(19)30-5-2)14-21-24(29)28-25(33-21)26-23(27-28)22-15(3)17-8-6-7-9-18(17)32-22/h6-11,13-14H,4-5,12H2,1-3H3/b21-14+

InChIKey

YQDNWMISUDCUNQ-KGENOOAVSA-N

Compound name

(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[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]+	462.14821	212.5
[M+Na]+	484.13015	226.7
[M-H]-	460.13365	224.6
[M+NH4]+	479.17475	225.0
[M+K]+	500.10409	221.6
[M+H-H2O]+	444.13819	206.1
[M+HCOO]-	506.13913	231.0
[M+CH3COO]-	520.15478	224.1
[M+Na-2H]-	482.11560	208.6
[M]+	461.14038	227.2
[M]-	461.14148	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.14821

212.5

[M+Na]+

484.13015

226.7

[M-H]-

460.13365

224.6

[M+NH4]+

479.17475

225.0

[M+K]+

500.10409

221.6

[M+H-H2O]+

444.13819

206.1

[M+HCOO]-

506.13913

231.0

[M+CH3COO]-

520.15478

224.1

[M+Na-2H]-

482.11560

208.6

[M]+

461.14038

227.2

[M]-

461.14148

227.2

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

618078-25-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe