PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(methylsulfamoyl)phenyl]acetamide (C20H22Cl2N6O3S2)

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)NC)Cl)Cl

InChI

InChI=1S/C20H22Cl2N6O3S2/c1-20(2,3)12-5-8-17(15(22)9-12)28-19(25-26-27-28)32-11-18(29)24-16-7-6-13(10-14(16)21)33(30,31)23-4/h5-10,23H,11H2,1-4H3,(H,24,29)

InChIKey

FNRKPUIMRROIHP-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(methylsulfamoyl)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]+	529.06448	219.4
[M+Na]+	551.04642	228.1
[M-H]-	527.04992	224.8
[M+NH4]+	546.09102	223.9
[M+K]+	567.02036	220.1
[M+H-H2O]+	511.05446	211.6
[M+HCOO]-	573.05540	218.1
[M+CH3COO]-	587.07105	240.8
[M+Na-2H]-	549.03187	219.3
[M]+	528.05665	227.0
[M]-	528.05775	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.06448

219.4

[M+Na]+

551.04642

228.1

[M-H]-

527.04992

224.8

[M+NH4]+

546.09102

223.9

[M+K]+

567.02036

220.1

[M+H-H2O]+

511.05446

211.6

[M+HCOO]-

573.05540

218.1

[M+CH3COO]-

587.07105

240.8

[M+Na-2H]-

549.03187

219.3

[M]+

528.05665

227.0

[M]-

528.05775

227.0

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-(methylsulfamoyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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