PubChemLite - Chembl243439 (C24H21ClN8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=CC=C4)SCC(=O)NNC(=O)CCl

InChI

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

InChIKey

CZANBJDHIJIHIW-UHFFFAOYSA-N

Compound name

N-[4-[[4-benzamido-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-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.

Chembl243439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe