PubChemLite - 3-{(5e)-4-oxo-2-thioxo-5-[(2e)-2-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl}propanoic acid (C19H20N2O3S2)

Structural Information

Molecular Formula

SMILES

CC\1(C2=CC=CC=C2N(/C1=C/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)C)C

InChI

InChI=1S/C19H20N2O3S2/c1-19(2)12-6-4-5-7-13(12)20(3)15(19)9-8-14-17(24)21(18(25)26-14)11-10-16(22)23/h4-9H,10-11H2,1-3H3,(H,22,23)/b14-8+,15-9+

InChIKey

JVWYTZGULFPUKA-VOMDNODZSA-N

Compound name

3-[(5E)-4-oxo-2-sulfanylidene-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]propanoic acid

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]+	389.09880	189.8
[M+Na]+	411.08074	199.4
[M-H]-	387.08424	193.5
[M+NH4]+	406.12534	206.2
[M+K]+	427.05468	192.2
[M+H-H2O]+	371.08878	186.0
[M+HCOO]-	433.08972	195.8
[M+CH3COO]-	447.10537	214.8
[M+Na-2H]-	409.06619	183.5
[M]+	388.09097	193.1
[M]-	388.09207	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.09880

189.8

[M+Na]+

411.08074

199.4

[M-H]-

387.08424

193.5

[M+NH4]+

406.12534

206.2

[M+K]+

427.05468

192.2

[M+H-H2O]+

371.08878

186.0

[M+HCOO]-

433.08972

195.8

[M+CH3COO]-

447.10537

214.8

[M+Na-2H]-

409.06619

183.5

[M]+

388.09097

193.1

[M]-

388.09207

193.1

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

3-{(5e)-4-oxo-2-thioxo-5-[(2e)-2-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl}propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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