PubChemLite - Chembl232677 (C18H16Cl2N10O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NN=C2SCC3=NNC(=S)N3N)CC4=CSC(=N4)NC(=O)CCl)Cl

InChI

InChI=1S/C18H16Cl2N10O2S3/c19-6-14(31)23-16-22-11(7-34-16)5-12-24-27-18(35-8-13-25-26-17(33)29(13)21)30(12)28-15(32)9-1-3-10(20)4-2-9/h1-4,7H,5-6,8,21H2,(H,26,33)(H,28,32)(H,22,23,31)

InChIKey

HWBRLFXYEXTRMP-UHFFFAOYSA-N

Compound name

N-[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-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]+	571.00698	210.8
[M+Na]+	592.98892	222.6
[M-H]-	568.99242	217.1
[M+NH4]+	588.03352	213.9
[M+K]+	608.96286	213.4
[M+H-H2O]+	552.99696	206.2
[M+HCOO]-	614.99790	208.4
[M+CH3COO]-	629.01355	217.1
[M+Na-2H]-	590.97437	206.4
[M]+	569.99915	216.7
[M]-	570.00025	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.00698

210.8

[M+Na]+

592.98892

222.6

[M-H]-

568.99242

217.1

[M+NH4]+

588.03352

213.9

[M+K]+

608.96286

213.4

[M+H-H2O]+

552.99696

206.2

[M+HCOO]-

614.99790

208.4

[M+CH3COO]-

629.01355

217.1

[M+Na-2H]-

590.97437

206.4

[M]+

569.99915

216.7

[M]-

570.00025

216.7

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

Chembl232677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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