PubChemLite - Chembl234763 (C24H21ClN8O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)SCC(=O)NNC(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H21ClN8O4S2/c1-14(34)26-23-27-18(12-38-23)11-19-28-31-24(33(19)32-22(37)16-7-9-17(25)10-8-16)39-13-20(35)29-30-21(36)15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,29,35)(H,30,36)(H,32,37)(H,26,27,34)

InChIKey

IPVQXNIQUBCWRM-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]-4-chlorobenzamide

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]+	585.08882	225.7
[M+Na]+	607.07076	231.2
[M-H]-	583.07426	235.4
[M+NH4]+	602.11536	227.9
[M+K]+	623.04470	224.6
[M+H-H2O]+	567.07880	217.2
[M+HCOO]-	629.07974	234.6
[M+CH3COO]-	643.09539	254.3
[M+Na-2H]-	605.05621	225.3
[M]+	584.08099	232.9
[M]-	584.08209	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.08882

225.7

[M+Na]+

607.07076

231.2

[M-H]-

583.07426

235.4

[M+NH4]+

602.11536

227.9

[M+K]+

623.04470

224.6

[M+H-H2O]+

567.07880

217.2

[M+HCOO]-

629.07974

234.6

[M+CH3COO]-

643.09539

254.3

[M+Na-2H]-

605.05621

225.3

[M]+

584.08099

232.9

[M]-

584.08209

232.9

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

Chembl234763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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