PubChemLite - Chembl213333 (C22H21ClN6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC(=NC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C)C

InChI

InChI=1S/C22H21ClN6O3S2/c1-12-4-9-19(21-16(12)7-5-13(2)25-21)29-14(3)27-28-22(29)33-11-20(30)26-18-8-6-15(10-17(18)23)34(24,31)32/h4-10H,11H2,1-3H3,(H,26,30)(H2,24,31,32)

InChIKey

IBTOIXIWFYUDEV-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(2,5-dimethylquinolin-8-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]+	517.08778	219.4
[M+Na]+	539.06972	231.0
[M-H]-	515.07322	226.1
[M+NH4]+	534.11432	224.7
[M+K]+	555.04366	221.8
[M+H-H2O]+	499.07776	211.5
[M+HCOO]-	561.07870	224.3
[M+CH3COO]-	575.09435	226.9
[M+Na-2H]-	537.05517	219.9
[M]+	516.07995	228.0
[M]-	516.08105	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.08778

219.4

[M+Na]+

539.06972

231.0

[M-H]-

515.07322

226.1

[M+NH4]+

534.11432

224.7

[M+K]+

555.04366

221.8

[M+H-H2O]+

499.07776

211.5

[M+HCOO]-

561.07870

224.3

[M+CH3COO]-

575.09435

226.9

[M+Na-2H]-

537.05517

219.9

[M]+

516.07995

228.0

[M]-

516.08105

228.0

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

Chembl213333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe