(3z)-3-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1-(4-methylbenzyl)-1,3-dihydro-2h-indol-2-one (C26H20N2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5=CC=CC=C5)/C2=O

InChI

InChI=1S/C26H20N2O2S2/c1-17-11-13-19(14-12-17)15-27-21-10-6-5-9-20(21)22(24(27)29)23-25(30)28(26(31)32-23)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3/b23-22-

InChIKey

ORKJSHVBMPMCPU-FCQUAONHSA-N

Compound name

(5Z)-3-benzyl-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-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]+	457.103896	211.8
[M+Na]+	479.085838	222.5
[M-H]-	455.089344	223.5
[M+NH4]+	474.130443	223.8
[M+K]+	495.059778	213.1
[M+H-H2O]+	439.093880	204.8
[M+HCOO]-	501.094821	221.1
[M+CH3COO]-	515.110471	220.8
[M+Na-2H]-	477.071286	204.3
[M]+	456.09607142	214.1
[M]-	456.09716858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.103896

211.8

[M+Na]+

479.085838

222.5

[M-H]-

455.089344

223.5

[M+NH4]+

474.130443

223.8

[M+K]+

495.059778

213.1

[M+H-H2O]+

439.093880

204.8

[M+HCOO]-

501.094821

221.1

[M+CH3COO]-

515.110471

220.8

[M+Na-2H]-

477.071286

204.3

[M]+

456.09607142

214.1

[M]-

456.09716858

214.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe