(3z)-1-(4-methylbenzyl)-3-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2h-indol-2-one (C24H24N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)C)/SC1=S

InChI

InChI=1S/C24H24N2O2S2/c1-3-4-7-14-25-23(28)21(30-24(25)29)20-18-8-5-6-9-19(18)26(22(20)27)15-17-12-10-16(2)11-13-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3/b21-20-

InChIKey

GAMJZRWEKGMJHO-MRCUWXFGSA-N

Compound name

(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-3-pentyl-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]+	437.135206	206.7
[M+Na]+	459.117148	216.7
[M-H]-	435.120654	215.1
[M+NH4]+	454.161753	220.1
[M+K]+	475.091088	207.9
[M+H-H2O]+	419.125190	200.4
[M+HCOO]-	481.126131	215.1
[M+CH3COO]-	495.141781	215.7
[M+Na-2H]-	457.102596	198.2
[M]+	436.12738142	210.8
[M]-	436.12847858	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.135206

206.7

[M+Na]+

459.117148

216.7

[M-H]-

435.120654

215.1

[M+NH4]+

454.161753

220.1

[M+K]+

475.091088

207.9

[M+H-H2O]+

419.125190

200.4

[M+HCOO]-

481.126131

215.1

[M+CH3COO]-

495.141781

215.7

[M+Na-2H]-

457.102596

198.2

[M]+

436.12738142

210.8

[M]-

436.12847858

210.8

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

(3z)-1-(4-methylbenzyl)-3-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2h-indol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe