PubChemLite - Chembl369513 (C21H18N2O5S2)

Structural Information

Molecular Formula

SMILES

COC1=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/C21H18N2O5S2/c1-28-16-7-5-13(6-8-16)11-17-19(25)23(21(29)30-17)10-9-18(24)22-15-4-2-3-14(12-15)20(26)27/h2-8,11-12H,9-10H2,1H3,(H,22,24)(H,26,27)/b17-11-

InChIKey

MQSLIGKXNJPGNP-BOPFTXTBSA-N

Compound name

3-[3-[(5Z)-5-[(4-methoxyphenyl)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]+	443.07298	202.3
[M+Na]+	465.05492	208.0
[M-H]-	441.05842	208.8
[M+NH4]+	460.09952	211.3
[M+K]+	481.02886	200.8
[M+H-H2O]+	425.06296	194.7
[M+HCOO]-	487.06390	211.2
[M+CH3COO]-	501.07955	225.5
[M+Na-2H]-	463.04037	197.1
[M]+	442.06515	204.8
[M]-	442.06625	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.07298

202.3

[M+Na]+

465.05492

208.0

[M-H]-

441.05842

208.8

[M+NH4]+

460.09952

211.3

[M+K]+

481.02886

200.8

[M+H-H2O]+

425.06296

194.7

[M+HCOO]-

487.06390

211.2

[M+CH3COO]-

501.07955

225.5

[M+Na-2H]-

463.04037

197.1

[M]+

442.06515

204.8

[M]-

442.06625

204.8

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

Chembl369513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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