PubChemLite - Chembl213535 (C22H20ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C

InChI

InChI=1S/C22H20ClN5O3S2/c1-13-7-10-20(17-6-4-3-5-16(13)17)28-14(2)26-27-22(28)32-12-21(29)25-19-9-8-15(11-18(19)23)33(24,30)31/h3-11H,12H2,1-2H3,(H,25,29)(H2,24,30,31)

InChIKey

NIDLLBFARCIDJD-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-methyl-4-(4-methylnaphthalen-1-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]+	502.07688	215.4
[M+Na]+	524.05882	226.4
[M-H]-	500.06232	222.9
[M+NH4]+	519.10342	222.4
[M+K]+	540.03276	217.4
[M+H-H2O]+	484.06686	207.7
[M+HCOO]-	546.06780	221.6
[M+CH3COO]-	560.08345	223.3
[M+Na-2H]-	522.04427	216.5
[M]+	501.06905	223.4
[M]-	501.07015	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.07688

215.4

[M+Na]+

524.05882

226.4

[M-H]-

500.06232

222.9

[M+NH4]+

519.10342

222.4

[M+K]+

540.03276

217.4

[M+H-H2O]+

484.06686

207.7

[M+HCOO]-

546.06780

221.6

[M+CH3COO]-

560.08345

223.3

[M+Na-2H]-

522.04427

216.5

[M]+

501.06905

223.4

[M]-

501.07015

223.4

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

Chembl213535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe