PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-chlorophenyl)sulfonyl-phenyl]acetamide (C25H22Cl3N5O3S2)

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)C4=CC=C(C=C4)Cl)Cl)Cl

InChI

InChI=1S/C25H22Cl3N5O3S2/c1-25(2,3)15-4-11-22(20(28)12-15)33-24(30-31-32-33)37-14-23(34)29-21-10-9-18(13-19(21)27)38(35,36)17-7-5-16(26)6-8-17/h4-13H,14H2,1-3H3,(H,29,34)

InChIKey

IGAKKIRMBLQCTI-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-chlorophenyl)sulfonylphenyl]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]+	610.03023	233.3
[M+Na]+	632.01217	242.4
[M-H]-	608.01567	240.7
[M+NH4]+	627.05677	235.1
[M+K]+	647.98611	234.4
[M+H-H2O]+	592.02021	224.5
[M+HCOO]-	654.02115	226.0
[M+CH3COO]-	668.03680	238.3
[M+Na-2H]-	629.99762	231.2
[M]+	609.02240	241.6
[M]-	609.02350	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.03023

233.3

[M+Na]+

632.01217

242.4

[M-H]-

608.01567

240.7

[M+NH4]+

627.05677

235.1

[M+K]+

647.98611

234.4

[M+H-H2O]+

592.02021

224.5

[M+HCOO]-

654.02115

226.0

[M+CH3COO]-

668.03680

238.3

[M+Na-2H]-

629.99762

231.2

[M]+

609.02240

241.6

[M]-

609.02350

241.6

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-chlorophenyl)sulfonyl-phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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