PubChemLite - Chembl179356 (C21H18N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C21H18N2O4S2/c1-13-5-7-14(8-6-13)11-17-19(25)23(21(28)29-17)10-9-18(24)22-16-4-2-3-15(12-16)20(26)27/h2-8,11-12H,9-10H2,1H3,(H,22,24)(H,26,27)/b17-11-

InChIKey

WJWBVNIJPMKGJW-BOPFTXTBSA-N

Compound name

3-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic 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]+	427.07808	199.4
[M+Na]+	449.06002	205.6
[M-H]-	425.06352	206.0
[M+NH4]+	444.10462	209.3
[M+K]+	465.03396	197.6
[M+H-H2O]+	409.06806	191.9
[M+HCOO]-	471.06900	208.1
[M+CH3COO]-	485.08465	223.3
[M+Na-2H]-	447.04547	193.8
[M]+	426.07025	200.6
[M]-	426.07135	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.07808

199.4

[M+Na]+

449.06002

205.6

[M-H]-

425.06352

206.0

[M+NH4]+

444.10462

209.3

[M+K]+

465.03396

197.6

[M+H-H2O]+

409.06806

191.9

[M+HCOO]-

471.06900

208.1

[M+CH3COO]-

485.08465

223.3

[M+Na-2H]-

447.04547

193.8

[M]+

426.07025

200.6

[M]-

426.07135

200.6

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

Chembl179356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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