Methyl 4-({[(3z)-3-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetyl}amino)benzoate (C23H19N3O5S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)C(=O)OC)/SC1=S

InChI

InChI=1S/C23H19N3O5S2/c1-3-25-21(29)19(33-23(25)32)18-15-6-4-5-7-16(15)26(20(18)28)12-17(27)24-14-10-8-13(9-11-14)22(30)31-2/h4-11H,3,12H2,1-2H3,(H,24,27)/b19-18-

InChIKey

NGSUIZHBOGGGLK-HNENSFHCSA-N

Compound name

methyl 4-[[2-[(3Z)-3-(3-ethyl-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]+	482.083876	214.0
[M+Na]+	504.065818	221.6
[M-H]-	480.069324	222.3
[M+NH4]+	499.110423	224.2
[M+K]+	520.039758	215.2
[M+H-H2O]+	464.073860	208.1
[M+HCOO]-	526.074801	222.1
[M+CH3COO]-	540.090451	235.5
[M+Na-2H]-	502.051266	207.1
[M]+	481.07605142	218.6
[M]-	481.07714858	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.083876

214.0

[M+Na]+

504.065818

221.6

[M-H]-

480.069324

222.3

[M+NH4]+

499.110423

224.2

[M+K]+

520.039758

215.2

[M+H-H2O]+

464.073860

208.1

[M+HCOO]-

526.074801

222.1

[M+CH3COO]-

540.090451

235.5

[M+Na-2H]-

502.051266

207.1

[M]+

481.07605142

218.6

[M]-

481.07714858

218.6

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

Methyl 4-({[(3z)-3-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetyl}amino)benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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