PubChemLite - Chembl213182 (C20H17ClN6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=CC=CC3=C2N=CC=C3)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C20H17ClN6O3S2/c1-12-25-26-20(27(12)17-6-2-4-13-5-3-9-23-19(13)17)31-11-18(28)24-16-8-7-14(10-15(16)21)32(22,29)30/h2-10H,11H2,1H3,(H,24,28)(H2,22,29,30)

InChIKey

RHNXNXDLYCDLAK-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[(5-methyl-4-quinolin-8-yl-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]+	489.05648	209.0
[M+Na]+	511.03842	220.3
[M-H]-	487.04192	215.5
[M+NH4]+	506.08302	215.1
[M+K]+	527.01236	211.4
[M+H-H2O]+	471.04646	201.2
[M+HCOO]-	533.04740	214.8
[M+CH3COO]-	547.06305	217.0
[M+Na-2H]-	509.02387	211.8
[M]+	488.04865	216.3
[M]-	488.04975	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.05648

209.0

[M+Na]+

511.03842

220.3

[M-H]-

487.04192

215.5

[M+NH4]+

506.08302

215.1

[M+K]+

527.01236

211.4

[M+H-H2O]+

471.04646

201.2

[M+HCOO]-

533.04740

214.8

[M+CH3COO]-

547.06305

217.0

[M+Na-2H]-

509.02387

211.8

[M]+

488.04865

216.3

[M]-

488.04975

216.3

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

Chembl213182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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