PubChemLite - (3z)-3-[3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1-ethyl-1,3-dihydro-2h-indol-2-one (C24H20N4O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2/C(=C/3\C(=O)N(C(=S)S3)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C)/C1=O

InChI

InChI=1S/C24H20N4O3S2/c1-4-26-17-13-9-8-12-16(17)18(21(26)29)20-23(31)27(24(32)33-20)19-14(2)25(3)28(22(19)30)15-10-6-5-7-11-15/h5-13H,4H2,1-3H3/b20-18-

InChIKey

MNMIQJDTZORRKD-ZZEZOPTASA-N

Compound name

(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(1-ethyl-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]+	477.10498	217.0
[M+Na]+	499.08692	230.6
[M-H]-	475.09042	228.5
[M+NH4]+	494.13152	228.3
[M+K]+	515.06086	222.4
[M+H-H2O]+	459.09496	212.0
[M+HCOO]-	521.09590	225.7
[M+CH3COO]-	535.11155	226.5
[M+Na-2H]-	497.07237	205.4
[M]+	476.09715	222.9
[M]-	476.09825	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10498

217.0

[M+Na]+

499.08692

230.6

[M-H]-

475.09042

228.5

[M+NH4]+

494.13152

228.3

[M+K]+

515.06086

222.4

[M+H-H2O]+

459.09496

212.0

[M+HCOO]-

521.09590

225.7

[M+CH3COO]-

535.11155

226.5

[M+Na-2H]-

497.07237

205.4

[M]+

476.09715

222.9

[M]-

476.09825

222.9

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

(3z)-3-[3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1-ethyl-1,3-dihydro-2h-indol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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