PubChemLite - Chembl244692 (C24H21ClN8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NNC(=O)CSC2=NN=C(N2NC(=O)C3=CC=CC=C3)CC4=CSC(=N4)NC(=O)CCl

InChI

InChI=1S/C24H21ClN8O4S2/c25-12-19(34)27-23-26-17(13-38-23)11-18-28-31-24(33(18)32-22(37)16-9-5-2-6-10-16)39-14-20(35)29-30-21(36)15-7-3-1-4-8-15/h1-10,13H,11-12,14H2,(H,29,35)(H,30,36)(H,32,37)(H,26,27,34)

InChIKey

MTNXGQDKMNFXJN-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide

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	223.6
[M+Na]+	607.07076	228.5
[M-H]-	583.07426	233.0
[M+NH4]+	602.11536	225.6
[M+K]+	623.04470	221.9
[M+H-H2O]+	567.07880	214.9
[M+HCOO]-	629.07974	232.7
[M+CH3COO]-	643.09539	229.3
[M+Na-2H]-	605.05621	224.1
[M]+	584.08099	230.4
[M]-	584.08209	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.08882

223.6

[M+Na]+

607.07076

228.5

[M-H]-

583.07426

233.0

[M+NH4]+

602.11536

225.6

[M+K]+

623.04470

221.9

[M+H-H2O]+

567.07880

214.9

[M+HCOO]-

629.07974

232.7

[M+CH3COO]-

643.09539

229.3

[M+Na-2H]-

605.05621

224.1

[M]+

584.08099

230.4

[M]-

584.08209

230.4

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

Chembl244692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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