PubChemLite - (3z)-5-bromo-3-[3-(4-fluorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1-propyl-1,3-dihydro-2h-indol-2-one (C21H16BrFN2O2S2)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)/C1=O

InChI

InChI=1S/C21H16BrFN2O2S2/c1-2-9-24-16-8-5-13(22)10-15(16)17(19(24)26)18-20(27)25(21(28)29-18)11-12-3-6-14(23)7-4-12/h3-8,10H,2,9,11H2,1H3/b18-17-

InChIKey

OLWWZXSNXPFEMF-ZCXUNETKSA-N

Compound name

(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-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]+	490.98934	194.4
[M+Na]+	512.97128	209.6
[M-H]-	488.97478	204.8
[M+NH4]+	508.01588	210.2
[M+K]+	528.94522	194.3
[M+H-H2O]+	472.97932	195.2
[M+HCOO]-	534.98026	201.7
[M+CH3COO]-	548.99591	206.4
[M+Na-2H]-	510.95673	189.3
[M]+	489.98151	215.5
[M]-	489.98261	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.98934

194.4

[M+Na]+

512.97128

209.6

[M-H]-

488.97478

204.8

[M+NH4]+

508.01588

210.2

[M+K]+

528.94522

194.3

[M+H-H2O]+

472.97932

195.2

[M+HCOO]-

534.98026

201.7

[M+CH3COO]-

548.99591

206.4

[M+Na-2H]-

510.95673

189.3

[M]+

489.98151

215.5

[M]-

489.98261

215.5

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

(3z)-5-bromo-3-[3-(4-fluorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1-propyl-1,3-dihydro-2h-indol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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