PubChemLite - Chembl398774 (C22H19ClN8O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19ClN8O3S2/c23-15-8-6-14(7-9-15)20(34)30-31-17(28-29-22(31)36-12-18(32)27-24)10-16-11-35-21(25-16)26-19(33)13-4-2-1-3-5-13/h1-9,11H,10,12,24H2,(H,27,32)(H,30,34)(H,25,26,33)

InChIKey

DBKUHLGRJZFKQS-UHFFFAOYSA-N

Compound name

N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-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]+	543.07828	214.8
[M+Na]+	565.06022	221.9
[M-H]-	541.06372	224.2
[M+NH4]+	560.10482	218.7
[M+K]+	581.03416	214.3
[M+H-H2O]+	525.06826	206.4
[M+HCOO]-	587.06920	224.4
[M+CH3COO]-	601.08485	221.6
[M+Na-2H]-	563.04567	214.6
[M]+	542.07045	220.6
[M]-	542.07155	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.07828

214.8

[M+Na]+

565.06022

221.9

[M-H]-

541.06372

224.2

[M+NH4]+

560.10482

218.7

[M+K]+

581.03416

214.3

[M+H-H2O]+

525.06826

206.4

[M+HCOO]-

587.06920

224.4

[M+CH3COO]-

601.08485

221.6

[M+Na-2H]-

563.04567

214.6

[M]+

542.07045

220.6

[M]-

542.07155

220.6

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

Chembl398774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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