PubChemLite - Chembl4452232 (C24H17ClN2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=C(O3)C4=C(C=CC(=C4)C(=O)O)Cl)/SC2=O

InChI

InChI=1S/C24H17ClN2O6S/c1-13-2-5-15(6-3-13)26-21(28)12-27-22(29)20(34-24(27)32)11-16-7-9-19(33-16)17-10-14(23(30)31)4-8-18(17)25/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11-

InChIKey

DIKLBWZYGAQLJD-JAIQZWGSSA-N

Compound name

4-chloro-3-[5-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]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]+	497.05688	217.8
[M+Na]+	519.03882	225.8
[M-H]-	495.04232	230.4
[M+NH4]+	514.08342	226.1
[M+K]+	535.01276	220.4
[M+H-H2O]+	479.04686	211.3
[M+HCOO]-	541.04780	228.3
[M+CH3COO]-	555.06345	235.3
[M+Na-2H]-	517.02427	210.5
[M]+	496.04905	224.1
[M]-	496.05015	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.05688

217.8

[M+Na]+

519.03882

225.8

[M-H]-

495.04232

230.4

[M+NH4]+

514.08342

226.1

[M+K]+

535.01276

220.4

[M+H-H2O]+

479.04686

211.3

[M+HCOO]-

541.04780

228.3

[M+CH3COO]-

555.06345

235.3

[M+Na-2H]-

517.02427

210.5

[M]+

496.04905

224.1

[M]-

496.05015

224.1

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

Chembl4452232

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe