PubChemLite - Brn 5648848 (C22H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=CC=C(C=C1)NCN2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/SC2=S

InChI

InChI=1S/C22H22ClN3O2S2/c1-3-25(4-2)20(27)16-7-11-18(12-8-16)24-14-26-21(28)19(30-22(26)29)13-15-5-9-17(23)10-6-15/h5-13,24H,3-4,14H2,1-2H3/b19-13-

InChIKey

XJVWXTSENNCVHP-UYRXBGFRSA-N

Compound name

4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]-N,N-diethylbenzamide

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]+	460.09148	208.7
[M+Na]+	482.07342	215.4
[M-H]-	458.07692	217.9
[M+NH4]+	477.11802	219.7
[M+K]+	498.04736	206.9
[M+H-H2O]+	442.08146	201.1
[M+HCOO]-	504.08240	215.9
[M+CH3COO]-	518.09805	235.2
[M+Na-2H]-	480.05887	203.2
[M]+	459.08365	213.1
[M]-	459.08475	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.09148

208.7

[M+Na]+

482.07342

215.4

[M-H]-

458.07692

217.9

[M+NH4]+

477.11802

219.7

[M+K]+

498.04736

206.9

[M+H-H2O]+

442.08146

201.1

[M+HCOO]-

504.08240

215.9

[M+CH3COO]-

518.09805

235.2

[M+Na-2H]-

480.05887

203.2

[M]+

459.08365

213.1

[M]-

459.08475

213.1

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

Brn 5648848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe