PubChemLite - Chembl127330 (C21H15Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)S)S(=O)(=O)NC3=NN=CN3C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H15Cl2N5O3S2/c22-13-6-8-15(9-7-13)28-12-24-26-21(28)27-33(30,31)19-10-16(17(23)11-18(19)32)20(29)25-14-4-2-1-3-5-14/h1-12,32H,(H,25,29)(H,26,27)

InChIKey

XPRKYESSVNGXIG-UHFFFAOYSA-N

Compound name

2-chloro-5-[[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-phenyl-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]+	520.00658	213.6
[M+Na]+	541.98852	223.5
[M-H]-	517.99202	223.1
[M+NH4]+	537.03312	219.2
[M+K]+	557.96246	214.7
[M+H-H2O]+	501.99656	205.4
[M+HCOO]-	563.99750	216.2
[M+CH3COO]-	578.01315	221.1
[M+Na-2H]-	539.97397	214.4
[M]+	518.99875	220.2
[M]-	518.99985	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.00658

213.6

[M+Na]+

541.98852

223.5

[M-H]-

517.99202

223.1

[M+NH4]+

537.03312

219.2

[M+K]+

557.96246

214.7

[M+H-H2O]+

501.99656

205.4

[M+HCOO]-

563.99750

216.2

[M+CH3COO]-

578.01315

221.1

[M+Na-2H]-

539.97397

214.4

[M]+

518.99875

220.2

[M]-

518.99985

220.2

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

Chembl127330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe