PubChemLite - Chembl131063 (C19H19Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)Cl)Cl)S

InChI

InChI=1S/C19H19Cl2N5O3S2/c1-11(2)9-26-10-22-24-19(26)25-31(28,29)17-7-14(15(21)8-16(17)30)18(27)23-13-5-3-12(20)4-6-13/h3-8,10-11,30H,9H2,1-2H3,(H,23,27)(H,24,25)

InChIKey

LYABGRNWDJSGCW-UHFFFAOYSA-N

Compound name

2-chloro-N-(4-chlorophenyl)-5-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanylbenzamide

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]+	500.03792	209.1
[M+Na]+	522.01986	217.9
[M-H]-	498.02336	215.7
[M+NH4]+	517.06446	215.9
[M+K]+	537.99380	210.1
[M+H-H2O]+	482.02790	201.9
[M+HCOO]-	544.02884	209.9
[M+CH3COO]-	558.04449	236.5
[M+Na-2H]-	520.00531	207.5
[M]+	499.03009	216.6
[M]-	499.03119	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.03792

209.1

[M+Na]+

522.01986

217.9

[M-H]-

498.02336

215.7

[M+NH4]+

517.06446

215.9

[M+K]+

537.99380

210.1

[M+H-H2O]+

482.02790

201.9

[M+HCOO]-

544.02884

209.9

[M+CH3COO]-

558.04449

236.5

[M+Na-2H]-

520.00531

207.5

[M]+

499.03009

216.6

[M]-

499.03119

216.6

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

Chembl131063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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