PubChemLite - 2-[5-[[5-(4-chloro-3-ethoxycarbonyl-phenyl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid (C19H14ClNO6S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C=CC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CC(=O)O)Cl

InChI

InChI=1S/C19H14ClNO6S2/c1-2-26-18(25)12-7-10(3-5-13(12)20)14-6-4-11(27-14)8-15-17(24)21(9-16(22)23)19(28)29-15/h3-8H,2,9H2,1H3,(H,22,23)

InChIKey

AKZAYAUOHPJINE-UHFFFAOYSA-N

Compound name

2-[5-[[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	452.00240	203.3
[M+Na]+	473.98434	212.4
[M-H]-	449.98784	212.5
[M+NH4]+	469.02894	214.6
[M+K]+	489.95828	206.9
[M+H-H2O]+	433.99238	199.4
[M+HCOO]-	495.99332	208.2
[M+CH3COO]-	510.00897	221.6
[M+Na-2H]-	471.96979	195.6
[M]+	450.99457	211.4
[M]-	450.99567	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.00240

203.3

[M+Na]+

473.98434

212.4

[M-H]-

449.98784

212.5

[M+NH4]+

469.02894

214.6

[M+K]+

489.95828

206.9

[M+H-H2O]+

433.99238

199.4

[M+HCOO]-

495.99332

208.2

[M+CH3COO]-

510.00897

221.6

[M+Na-2H]-

471.96979

195.6

[M]+

450.99457

211.4

[M]-

450.99567

211.4

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

2-[5-[[5-(4-chloro-3-ethoxycarbonyl-phenyl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe