PubChemLite - Chembl179817 (C20H16N2O2S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(S2)NC(=O)CCCC3C(=O)/C(=C/C4=CC=CS4)/SC3=S

InChI

InChI=1S/C20H16N2O2S4/c23-17(22-20-21-14-7-1-2-8-15(14)28-20)9-3-6-13-18(24)16(27-19(13)25)11-12-5-4-10-26-12/h1-2,4-5,7-8,10-11,13H,3,6,9H2,(H,21,22,23)/b16-11-

InChIKey

LZMSLWXRGOSJFX-WJDWOHSUSA-N

Compound name

N-(1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)thiolan-3-yl]butanamide

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]+	445.01674	206.5
[M+Na]+	466.99868	217.8
[M-H]-	443.00218	214.9
[M+NH4]+	462.04328	221.8
[M+K]+	482.97262	208.3
[M+H-H2O]+	427.00672	204.0
[M+HCOO]-	489.00766	210.3
[M+CH3COO]-	503.02331	215.0
[M+Na-2H]-	464.98413	202.5
[M]+	444.00891	209.2
[M]-	444.01001	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.01674

206.5

[M+Na]+

466.99868

217.8

[M-H]-

443.00218

214.9

[M+NH4]+

462.04328

221.8

[M+K]+

482.97262

208.3

[M+H-H2O]+

427.00672

204.0

[M+HCOO]-

489.00766

210.3

[M+CH3COO]-

503.02331

215.0

[M+Na-2H]-

464.98413

202.5

[M]+

444.00891

209.2

[M]-

444.01001

209.2

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

Chembl179817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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