PubChemLite - Nsc652039 (C21H17N5O2S)

Structural Information

Molecular Formula

SMILES

CCO/C(=C\1/C(=N)N(/C(=C(\C#N)/C2=NC3=CC=CC=C3N2)/S1)C4=CC=CC=C4)/O

InChI

InChI=1S/C21H17N5O2S/c1-2-28-21(27)17-18(23)26(13-8-4-3-5-9-13)20(29-17)14(12-22)19-24-15-10-6-7-11-16(15)25-19/h3-11,23,27H,2H2,1H3,(H,24,25)/b20-14-,21-17-,23-18?

InChIKey

BPPVBRIKLQAZHT-VWEYHFHHSA-N

Compound name

(2Z)-2-(1H-benzimidazol-2-yl)-2-[(5Z)-5-[ethoxy(hydroxy)methylidene]-4-imino-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]+	404.11758	206.0
[M+Na]+	426.09952	217.1
[M-H]-	402.10302	209.5
[M+NH4]+	421.14412	214.7
[M+K]+	442.07346	207.3
[M+H-H2O]+	386.10756	190.6
[M+HCOO]-	448.10850	216.5
[M+CH3COO]-	462.12415	212.5
[M+Na-2H]-	424.08497	202.6
[M]+	403.10975	201.7
[M]-	403.11085	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.11758

206.0

[M+Na]+

426.09952

217.1

[M-H]-

402.10302

209.5

[M+NH4]+

421.14412

214.7

[M+K]+

442.07346

207.3

[M+H-H2O]+

386.10756

190.6

[M+HCOO]-

448.10850

216.5

[M+CH3COO]-

462.12415

212.5

[M+Na-2H]-

424.08497

202.6

[M]+

403.10975

201.7

[M]-

403.11085

201.7

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

Nsc652039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe