PubChemLite - 617694-82-3 (C24H21N3O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC=C)/C2=O)OC

InChI

InChI=1S/C24H21N3O5S2/c1-4-11-26-23(30)21(34-24(26)33)20-15-7-5-6-8-17(15)27(22(20)29)13-19(28)25-16-10-9-14(31-2)12-18(16)32-3/h4-10,12H,1,11,13H2,2-3H3,(H,25,28)/b21-20-

InChIKey

ALIGOYVFJCTYDH-MRCUWXFGSA-N

Compound name

N-(2,4-dimethoxyphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-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]+	496.09953	218.0
[M+Na]+	518.08147	226.2
[M-H]-	494.08497	226.3
[M+NH4]+	513.12607	227.9
[M+K]+	534.05541	218.9
[M+H-H2O]+	478.08951	211.9
[M+HCOO]-	540.09045	226.7
[M+CH3COO]-	554.10610	239.3
[M+Na-2H]-	516.06692	210.8
[M]+	495.09170	223.8
[M]-	495.09280	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09953

218.0

[M+Na]+

518.08147

226.2

[M-H]-

494.08497

226.3

[M+NH4]+

513.12607

227.9

[M+K]+

534.05541

218.9

[M+H-H2O]+

478.08951

211.9

[M+HCOO]-

540.09045

226.7

[M+CH3COO]-

554.10610

239.3

[M+Na-2H]-

516.06692

210.8

[M]+

495.09170

223.8

[M]-

495.09280

223.8

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

617694-82-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe