PubChemLite - Chembl231030 (C19H20Cl2N6O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Cl)Cl

InChI

InChI=1S/C19H20Cl2N6O3S2/c1-19(2,3)11-4-7-16(14(21)8-11)27-18(24-25-26-27)31-10-17(28)23-15-6-5-12(9-13(15)20)32(22,29)30/h4-9H,10H2,1-3H3,(H,23,28)(H2,22,29,30)

InChIKey

SGXGPYTZBKLAIU-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-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]+	515.04884	215.5
[M+Na]+	537.03078	224.7
[M-H]-	513.03428	220.6
[M+NH4]+	532.07538	220.3
[M+K]+	553.00472	216.5
[M+H-H2O]+	497.03882	208.0
[M+HCOO]-	559.03976	213.9
[M+CH3COO]-	573.05541	237.6
[M+Na-2H]-	535.01623	214.9
[M]+	514.04101	221.9
[M]-	514.04211	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.04884

215.5

[M+Na]+

537.03078

224.7

[M-H]-

513.03428

220.6

[M+NH4]+

532.07538

220.3

[M+K]+

553.00472

216.5

[M+H-H2O]+

497.03882

208.0

[M+HCOO]-

559.03976

213.9

[M+CH3COO]-

573.05541

237.6

[M+Na-2H]-

535.01623

214.9

[M]+

514.04101

221.9

[M]-

514.04211

221.9

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

Chembl231030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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