PubChemLite - Nsc655394 (C26H18N4O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C\2/C(=O)N(/C(=C(\C#N)/C3=NC4=CC=CC=C4N3)/S2)C5=CC=CC=C5

InChI

InChI=1S/C26H18N4O2S/c1-32-19-13-11-17(12-14-19)15-23-25(31)30(18-7-3-2-4-8-18)26(33-23)20(16-27)24-28-21-9-5-6-10-22(21)29-24/h2-15H,1H3,(H,28,29)/b23-15-,26-20-

InChIKey

VGPJRTKXRYICFW-XRMUUGKUSA-N

Compound name

(2Z)-2-(1H-benzimidazol-2-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile

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]+	451.12233	220.4
[M+Na]+	473.10427	233.5
[M-H]-	449.10777	227.2
[M+NH4]+	468.14887	228.0
[M+K]+	489.07821	221.2
[M+H-H2O]+	433.11231	203.9
[M+HCOO]-	495.11325	231.7
[M+CH3COO]-	509.12890	227.0
[M+Na-2H]-	471.08972	215.8
[M]+	450.11450	217.9
[M]-	450.11560	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12233

220.4

[M+Na]+

473.10427

233.5

[M-H]-

449.10777

227.2

[M+NH4]+

468.14887

228.0

[M+K]+

489.07821

221.2

[M+H-H2O]+

433.11231

203.9

[M+HCOO]-

495.11325

231.7

[M+CH3COO]-

509.12890

227.0

[M+Na-2H]-

471.08972

215.8

[M]+

450.11450

217.9

[M]-

450.11560

217.9

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

Nsc655394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe