PubChemLite - Chembl214490 (C21H18Cl2N6O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18Cl2N6O3S2/c1-11-3-4-13-7-14(22)8-18(20(13)25-11)29-12(2)27-28-21(29)33-10-19(30)26-17-6-5-15(9-16(17)23)34(24,31)32/h3-9H,10H2,1-2H3,(H,26,30)(H2,24,31,32)

InChIKey

WABQTVVWSYAPMA-UHFFFAOYSA-N

Compound name

2-[[4-(6-chloro-2-methylquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)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]+	537.03318	218.7
[M+Na]+	559.01512	230.6
[M-H]-	535.01862	225.0
[M+NH4]+	554.05972	223.9
[M+K]+	574.98906	221.7
[M+H-H2O]+	519.02316	211.4
[M+HCOO]-	581.02410	219.1
[M+CH3COO]-	595.03975	225.9
[M+Na-2H]-	557.00057	219.1
[M]+	536.02535	228.1
[M]-	536.02645	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.03318

218.7

[M+Na]+

559.01512

230.6

[M-H]-

535.01862

225.0

[M+NH4]+

554.05972

223.9

[M+K]+

574.98906

221.7

[M+H-H2O]+

519.02316

211.4

[M+HCOO]-

581.02410

219.1

[M+CH3COO]-

595.03975

225.9

[M+Na-2H]-

557.00057

219.1

[M]+

536.02535

228.1

[M]-

536.02645

228.1

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

Chembl214490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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