PubChemLite - Chembl230188 (C20H21Cl2N5O3S2)

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)C)Cl)Cl

InChI

InChI=1S/C20H21Cl2N5O3S2/c1-20(2,3)12-5-8-17(15(22)9-12)27-19(24-25-26-27)31-11-18(28)23-16-7-6-13(10-14(16)21)32(4,29)30/h5-10H,11H2,1-4H3,(H,23,28)

InChIKey

WDGALFMNQDRWDS-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)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]+	514.05354	216.1
[M+Na]+	536.03548	225.9
[M-H]-	512.03898	221.7
[M+NH4]+	531.08008	221.5
[M+K]+	552.00942	217.9
[M+H-H2O]+	496.04352	208.4
[M+HCOO]-	558.04446	213.8
[M+CH3COO]-	572.06011	235.8
[M+Na-2H]-	534.02093	214.7
[M]+	513.04571	224.4
[M]-	513.04681	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.05354

216.1

[M+Na]+

536.03548

225.9

[M-H]-

512.03898

221.7

[M+NH4]+

531.08008

221.5

[M+K]+

552.00942

217.9

[M+H-H2O]+

496.04352

208.4

[M+HCOO]-

558.04446

213.8

[M+CH3COO]-

572.06011

235.8

[M+Na-2H]-

534.02093

214.7

[M]+

513.04571

224.4

[M]-

513.04681

224.4

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

Chembl230188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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