PubChemLite - Chembl232864 (C24H21ClN8O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H21ClN8O3S2/c1-15(34)27-23-28-19(13-37-23)11-20-29-31-24(33(20)32-22(36)17-7-9-18(25)10-8-17)38-14-21(35)30-26-12-16-5-3-2-4-6-16/h2-10,12-13H,11,14H2,1H3,(H,30,35)(H,32,36)(H,27,28,34)/b26-12+

InChIKey

SLKSRHOPMDATBX-RPPGKUMJSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[(2E)-2-benzylidenehydrazinyl]-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]+	569.09398	225.8
[M+Na]+	591.07592	232.8
[M-H]-	567.07942	236.5
[M+NH4]+	586.12052	229.5
[M+K]+	607.04986	225.1
[M+H-H2O]+	551.08396	216.5
[M+HCOO]-	613.08490	236.8
[M+CH3COO]-	627.10055	232.4
[M+Na-2H]-	589.06137	225.5
[M]+	568.08615	233.9
[M]-	568.08725	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.09398

225.8

[M+Na]+

591.07592

232.8

[M-H]-

567.07942

236.5

[M+NH4]+

586.12052

229.5

[M+K]+

607.04986

225.1

[M+H-H2O]+

551.08396

216.5

[M+HCOO]-

613.08490

236.8

[M+CH3COO]-

627.10055

232.4

[M+Na-2H]-

589.06137

225.5

[M]+

568.08615

233.9

[M]-

568.08725

233.9

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

Chembl232864

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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