PubChemLite - Chembl233489 (C17H16Cl2N8O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NN=C2SCC(=O)NN)CC3=CSC(=N3)NC(=O)CCl)Cl

InChI

InChI=1S/C17H16Cl2N8O3S2/c18-6-13(28)22-16-21-11(7-31-16)5-12-24-25-17(32-8-14(29)23-20)27(12)26-15(30)9-1-3-10(19)4-2-9/h1-4,7H,5-6,8,20H2,(H,23,29)(H,26,30)(H,21,22,28)

InChIKey

KEUUTBKQXWXFLI-UHFFFAOYSA-N

Compound name

4-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-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]+	515.02364	206.8
[M+Na]+	537.00558	214.4
[M-H]-	513.00908	212.9
[M+NH4]+	532.05018	212.7
[M+K]+	552.97952	207.5
[M+H-H2O]+	497.01362	199.4
[M+HCOO]-	559.01456	211.5
[M+CH3COO]-	573.03021	240.6
[M+Na-2H]-	534.99103	205.0
[M]+	514.01581	213.7
[M]-	514.01691	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.02364

206.8

[M+Na]+

537.00558

214.4

[M-H]-

513.00908

212.9

[M+NH4]+

532.05018

212.7

[M+K]+

552.97952

207.5

[M+H-H2O]+

497.01362

199.4

[M+HCOO]-

559.01456

211.5

[M+CH3COO]-

573.03021

240.6

[M+Na-2H]-

534.99103

205.0

[M]+

514.01581

213.7

[M]-

514.01691

213.7

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

Chembl233489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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