PubChemLite - Chembl338228 (C22H17Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C=NN=C2NS(=O)(=O)C3=C(C=C(C(=C3)C(=O)NC4=CC=C(C=C4)Cl)Cl)S

InChI

InChI=1S/C22H17Cl2N5O3S2/c1-13-2-8-16(9-3-13)29-12-25-27-22(29)28-34(31,32)20-10-17(18(24)11-19(20)33)21(30)26-15-6-4-14(23)5-7-15/h2-12,33H,1H3,(H,26,30)(H,27,28)

InChIKey

ZRVVXWOBHAKEEQ-UHFFFAOYSA-N

Compound name

2-chloro-N-(4-chlorophenyl)-5-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanylbenzamide

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]+	534.02228	218.4
[M+Na]+	556.00422	228.5
[M-H]-	532.00772	228.1
[M+NH4]+	551.04882	223.6
[M+K]+	571.97816	219.7
[M+H-H2O]+	516.01226	210.2
[M+HCOO]-	578.01320	220.6
[M+CH3COO]-	592.02885	225.8
[M+Na-2H]-	553.98967	218.1
[M]+	533.01445	225.7
[M]-	533.01555	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.02228

218.4

[M+Na]+

556.00422

228.5

[M-H]-

532.00772

228.1

[M+NH4]+

551.04882

223.6

[M+K]+

571.97816

219.7

[M+H-H2O]+

516.01226

210.2

[M+HCOO]-

578.01320

220.6

[M+CH3COO]-

592.02885

225.8

[M+Na-2H]-

553.98967

218.1

[M]+

533.01445

225.7

[M]-

533.01555

225.7

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

Chembl338228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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