PubChemLite - 617696-38-5 (C29H22ClN3O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5=CC=CC=C5Cl)/C2=O

InChI

InChI=1S/C29H22ClN3O5S2/c1-2-38-28(37)17-11-13-19(14-12-17)31-23(34)16-32-22-10-6-4-8-20(22)24(26(32)35)25-27(36)33(29(39)40-25)15-18-7-3-5-9-21(18)30/h3-14H,2,15-16H2,1H3,(H,31,34)/b25-24-

InChIKey

MEGREXVLTRJNLN-IZHYLOQSSA-N

Compound name

ethyl 4-[[2-[(3Z)-3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

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]+	592.07628	240.5
[M+Na]+	614.05822	247.9
[M-H]-	590.06172	251.8
[M+NH4]+	609.10282	246.9
[M+K]+	630.03216	239.9
[M+H-H2O]+	574.06626	234.1
[M+HCOO]-	636.06720	243.8
[M+CH3COO]-	650.08285	246.5
[M+Na-2H]-	612.04367	232.4
[M]+	591.06845	247.2
[M]-	591.06955	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.07628

240.5

[M+Na]+

614.05822

247.9

[M-H]-

590.06172

251.8

[M+NH4]+

609.10282

246.9

[M+K]+

630.03216

239.9

[M+H-H2O]+

574.06626

234.1

[M+HCOO]-

636.06720

243.8

[M+CH3COO]-

650.08285

246.5

[M+Na-2H]-

612.04367

232.4

[M]+

591.06845

247.2

[M]-

591.06955

247.2

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

617696-38-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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