PubChemLite - Chembl459179 (C20H17BrN2O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)NC(=O)CCCN2C(=O)/C(=C/C3=CC(=CC=C3)Br)/SC2=S)O

InChI

InChI=1S/C20H17BrN2O3S2/c21-14-6-3-5-13(11-14)12-17-19(26)23(20(27)28-17)10-4-9-18(25)22-15-7-1-2-8-16(15)24/h1-3,5-8,11-12,24H,4,9-10H2,(H,22,25)/b17-12-

InChIKey

PWMXEJYXIUQWEX-ATVHPVEESA-N

Compound name

4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)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]+	476.99368	186.8
[M+Na]+	498.97562	197.2
[M-H]-	474.97912	195.9
[M+NH4]+	494.02022	199.5
[M+K]+	514.94956	181.1
[M+H-H2O]+	458.98366	186.0
[M+HCOO]-	520.98460	195.3
[M+CH3COO]-	535.00025	225.2
[M+Na-2H]-	496.96107	185.2
[M]+	475.98585	206.0
[M]-	475.98695	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.99368

186.8

[M+Na]+

498.97562

197.2

[M-H]-

474.97912

195.9

[M+NH4]+

494.02022

199.5

[M+K]+

514.94956

181.1

[M+H-H2O]+

458.98366

186.0

[M+HCOO]-

520.98460

195.3

[M+CH3COO]-

535.00025

225.2

[M+Na-2H]-

496.96107

185.2

[M]+

475.98585

206.0

[M]-

475.98695

206.0

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

Chembl459179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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