PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-pyridylsulfamoyl)phenyl]acetamide (C23H19Cl2N7O3S2)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)NC5=CC=NC=C5)Cl)Cl

InChI

InChI=1S/C23H19Cl2N7O3S2/c24-18-12-17(37(34,35)29-16-7-9-26-10-8-16)4-5-20(18)27-22(33)13-36-23-28-30-31-32(23)21-6-3-15(11-19(21)25)14-1-2-14/h3-12,14H,1-2,13H2,(H,26,29)(H,27,33)

InChIKey

ACUYIYOCIMDQOF-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(pyridin-4-ylsulfamoyl)phenyl]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]+	576.04408	215.3
[M+Na]+	598.02602	224.6
[M-H]-	574.02952	223.9
[M+NH4]+	593.07062	211.8
[M+K]+	613.99996	214.6
[M+H-H2O]+	558.03406	207.0
[M+HCOO]-	620.03500	216.6
[M+CH3COO]-	634.05065	220.6
[M+Na-2H]-	596.01147	216.0
[M]+	575.03625	223.1
[M]-	575.03735	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.04408

215.3

[M+Na]+

598.02602

224.6

[M-H]-

574.02952

223.9

[M+NH4]+

593.07062

211.8

[M+K]+

613.99996

214.6

[M+H-H2O]+

558.03406

207.0

[M+HCOO]-

620.03500

216.6

[M+CH3COO]-

634.05065

220.6

[M+Na-2H]-

596.01147

216.0

[M]+

575.03625

223.1

[M]-

575.03735

223.1

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-pyridylsulfamoyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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