(3z)-3-(3-heptyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1-(4-methylbenzyl)-1,3-dihydro-2h-indol-2-one (C26H28N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)C)/SC1=S

InChI

InChI=1S/C26H28N2O2S2/c1-3-4-5-6-9-16-27-25(30)23(32-26(27)31)22-20-10-7-8-11-21(20)28(24(22)29)17-19-14-12-18(2)13-15-19/h7-8,10-15H,3-6,9,16-17H2,1-2H3/b23-22-

InChIKey

VQDMPKYSDINCKT-FCQUAONHSA-N

Compound name

(5Z)-3-heptyl-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]+	465.166476	214.6
[M+Na]+	487.148418	223.6
[M-H]-	463.151924	222.5
[M+NH4]+	482.193023	226.8
[M+K]+	503.122358	214.5
[M+H-H2O]+	447.156460	208.0
[M+HCOO]-	509.157401	222.3
[M+CH3COO]-	523.173051	222.7
[M+Na-2H]-	485.133866	205.3
[M]+	464.15865142	219.3
[M]-	464.15974858	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.166476

214.6

[M+Na]+

487.148418

223.6

[M-H]-

463.151924

222.5

[M+NH4]+

482.193023

226.8

[M+K]+

503.122358

214.5

[M+H-H2O]+

447.156460

208.0

[M+HCOO]-

509.157401

222.3

[M+CH3COO]-

523.173051

222.7

[M+Na-2H]-

485.133866

205.3

[M]+

464.15865142

219.3

[M]-

464.15974858

219.3

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

(3z)-3-(3-heptyl-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