PubChemLite - 53068-37-4 (C20H20ClN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN\2C(=O)CS/C2=N/N=C\C3=CC=C(C=C3)Cl)OC

InChI

InChI=1S/C20H20ClN3O3S/c1-26-17-8-5-14(11-18(17)27-2)9-10-24-19(25)13-28-20(24)23-22-12-15-3-6-16(21)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3/b22-12-,23-20+

InChIKey

KDMJSEXHSYMESW-LLHKDXIHSA-N

Compound name

(2E)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-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]+	418.09868	199.7
[M+Na]+	440.08062	208.1
[M-H]-	416.08412	211.0
[M+NH4]+	435.12522	212.9
[M+K]+	456.05456	201.9
[M+H-H2O]+	400.08866	190.5
[M+HCOO]-	462.08960	216.5
[M+CH3COO]-	476.10525	229.2
[M+Na-2H]-	438.06607	198.0
[M]+	417.09085	207.4
[M]-	417.09195	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.09868

199.7

[M+Na]+

440.08062

208.1

[M-H]-

416.08412

211.0

[M+NH4]+

435.12522

212.9

[M+K]+

456.05456

201.9

[M+H-H2O]+

400.08866

190.5

[M+HCOO]-

462.08960

216.5

[M+CH3COO]-

476.10525

229.2

[M+Na-2H]-

438.06607

198.0

[M]+

417.09085

207.4

[M]-

417.09195

207.4

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

53068-37-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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