PubChemLite - Chembl379626 (C22H20ClN5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=CC=C(C3=CC=CC=C32)OC)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C22H20ClN5O4S2/c1-13-26-27-22(28(13)19-9-10-20(32-2)16-6-4-3-5-15(16)19)33-12-21(29)25-18-8-7-14(11-17(18)23)34(24,30)31/h3-11H,12H2,1-2H3,(H,25,29)(H2,24,30,31)

InChIKey

RUKIEVFGGFVHSG-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-methoxynaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	518.07178	217.6
[M+Na]+	540.05372	228.1
[M-H]-	516.05722	225.1
[M+NH4]+	535.09832	223.8
[M+K]+	556.02766	219.9
[M+H-H2O]+	500.06176	209.8
[M+HCOO]-	562.06270	224.0
[M+CH3COO]-	576.07835	225.3
[M+Na-2H]-	538.03917	219.3
[M]+	517.06395	226.8
[M]-	517.06505	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.07178

217.6

[M+Na]+

540.05372

228.1

[M-H]-

516.05722

225.1

[M+NH4]+

535.09832

223.8

[M+K]+

556.02766

219.9

[M+H-H2O]+

500.06176

209.8

[M+HCOO]-

562.06270

224.0

[M+CH3COO]-

576.07835

225.3

[M+Na-2H]-

538.03917

219.3

[M]+

517.06395

226.8

[M]-

517.06505

226.8

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

Chembl379626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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