PubChemLite - 617694-43-6 (C26H29N3O3S)

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(C)(C)C)S2)OCC

InChI

InChI=1S/C26H29N3O3S/c1-6-14-32-20-13-8-17(15-21(20)31-7-2)16-22-24(30)29-25(33-22)27-23(28-29)18-9-11-19(12-10-18)26(3,4)5/h8-13,15-16H,6-7,14H2,1-5H3/b22-16-

InChIKey

GUDYYZOEVUNKOC-JWGURIENSA-N

Compound name

(5Z)-2-(4-tert-butylphenyl)-5-[(3-ethoxy-4-propoxyphenyl)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]+	464.20024	218.5
[M+Na]+	486.18218	229.5
[M-H]-	462.18568	227.3
[M+NH4]+	481.22678	229.1
[M+K]+	502.15612	222.7
[M+H-H2O]+	446.19022	209.9
[M+HCOO]-	508.19116	233.5
[M+CH3COO]-	522.20681	232.8
[M+Na-2H]-	484.16763	215.0
[M]+	463.19241	229.2
[M]-	463.19351	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20024

218.5

[M+Na]+

486.18218

229.5

[M-H]-

462.18568

227.3

[M+NH4]+

481.22678

229.1

[M+K]+

502.15612

222.7

[M+H-H2O]+

446.19022

209.9

[M+HCOO]-

508.19116

233.5

[M+CH3COO]-

522.20681

232.8

[M+Na-2H]-

484.16763

215.0

[M]+

463.19241

229.2

[M]-

463.19351

229.2

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

617694-43-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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