606955-13-9 (C24H21N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=C(C5=CC=CC=C5O4)C)S2

InChI

InChI=1S/C24H21N3O3S/c1-3-4-13-29-17-11-9-16(10-12-17)14-20-23(28)27-24(31-20)25-22(26-27)21-15(2)18-7-5-6-8-19(18)30-21/h5-12,14H,3-4,13H2,1-2H3/b20-14+

InChIKey

CEAUOSPCLJQEQM-XSFVSMFZSA-N

Compound name

(5E)-5-[(4-butoxyphenyl)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]+	432.137646	204.8
[M+Na]+	454.119588	219.2
[M-H]-	430.123094	216.7
[M+NH4]+	449.164193	218.4
[M+K]+	470.093528	213.5
[M+H-H2O]+	414.127630	198.3
[M+HCOO]-	476.128571	223.6
[M+CH3COO]-	490.144221	216.8
[M+Na-2H]-	452.105036	201.7
[M]+	431.12982142	217.5
[M]-	431.13091858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.137646

204.8

[M+Na]+

454.119588

219.2

[M-H]-

430.123094

216.7

[M+NH4]+

449.164193

218.4

[M+K]+

470.093528

213.5

[M+H-H2O]+

414.127630

198.3

[M+HCOO]-

476.128571

223.6

[M+CH3COO]-

490.144221

216.8

[M+Na-2H]-

452.105036

201.7

[M]+

431.12982142

217.5

[M]-

431.13091858

217.5

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

606955-13-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe