PubChemLite - Chembl366814 (C21H20N2O5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=CC=C3)O)OC

InChI

InChI=1S/C21H20N2O5S2/c1-27-16-7-6-13(10-17(16)28-2)11-18-20(26)23(21(29)30-18)9-8-19(25)22-14-4-3-5-15(24)12-14/h3-7,10-12,24H,8-9H2,1-2H3,(H,22,25)/b18-11-

InChIKey

OCMSFQVPDKBEHT-WQRHYEAKSA-N

Compound name

3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)propanamide

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]+	445.08864	202.5
[M+Na]+	467.07058	209.1
[M-H]-	443.07408	209.3
[M+NH4]+	462.11518	211.9
[M+K]+	483.04452	201.9
[M+H-H2O]+	427.07862	194.8
[M+HCOO]-	489.07956	212.2
[M+CH3COO]-	503.09521	226.5
[M+Na-2H]-	465.05603	197.6
[M]+	444.08081	206.6
[M]-	444.08191	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.08864

202.5

[M+Na]+

467.07058

209.1

[M-H]-

443.07408

209.3

[M+NH4]+

462.11518

211.9

[M+K]+

483.04452

201.9

[M+H-H2O]+

427.07862

194.8

[M+HCOO]-

489.07956

212.2

[M+CH3COO]-

503.09521

226.5

[M+Na-2H]-

465.05603

197.6

[M]+

444.08081

206.6

[M]-

444.08191

206.6

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

Chembl366814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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