PubChemLite - N-(3-bromophenyl)-2-[(3z)-3-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C21H16BrN3O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC(=CC=C4)Br)/SC1=S

InChI

InChI=1S/C21H16BrN3O3S2/c1-2-24-20(28)18(30-21(24)29)17-14-8-3-4-9-15(14)25(19(17)27)11-16(26)23-13-7-5-6-12(22)10-13/h3-10H,2,11H2,1H3,(H,23,26)/b18-17-

InChIKey

GASKYVBVVXBWEN-ZCXUNETKSA-N

Compound name

N-(3-bromophenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide

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]+	501.98894	195.8
[M+Na]+	523.97088	208.6
[M-H]-	499.97438	206.9
[M+NH4]+	519.01548	210.1
[M+K]+	539.94482	194.0
[M+H-H2O]+	483.97892	196.8
[M+HCOO]-	545.97986	204.1
[M+CH3COO]-	559.99551	207.1
[M+Na-2H]-	521.95633	192.7
[M]+	500.98111	216.7
[M]-	500.98221	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.98894

195.8

[M+Na]+

523.97088

208.6

[M-H]-

499.97438

206.9

[M+NH4]+

519.01548

210.1

[M+K]+

539.94482

194.0

[M+H-H2O]+

483.97892

196.8

[M+HCOO]-

545.97986

204.1

[M+CH3COO]-

559.99551

207.1

[M+Na-2H]-

521.95633

192.7

[M]+

500.98111

216.7

[M]-

500.98221

216.7

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

N-(3-bromophenyl)-2-[(3z)-3-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe