PubChemLite - 2-[1-[2-chloro-4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-n-(2-methyl-4-sulfamoyl-phenyl)acetamide (C20H24ClN7O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24ClN7O3S2/c1-4-27(5-2)14-6-9-18(16(21)11-14)28-20(24-25-26-28)32-12-19(29)23-17-8-7-15(10-13(17)3)33(22,30)31/h6-11H,4-5,12H2,1-3H3,(H,23,29)(H2,22,30,31)

InChIKey

CYCMPWTZMZWSIA-UHFFFAOYSA-N

Compound name

2-[1-[2-chloro-4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-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]+	510.11434	215.3
[M+Na]+	532.09628	223.2
[M-H]-	508.09978	221.7
[M+NH4]+	527.14088	219.8
[M+K]+	548.07022	215.6
[M+H-H2O]+	492.10432	206.4
[M+HCOO]-	554.10526	221.2
[M+CH3COO]-	568.12091	245.2
[M+Na-2H]-	530.08173	214.6
[M]+	509.10651	222.5
[M]-	509.10761	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.11434

215.3

[M+Na]+

532.09628

223.2

[M-H]-

508.09978

221.7

[M+NH4]+

527.14088

219.8

[M+K]+

548.07022

215.6

[M+H-H2O]+

492.10432

206.4

[M+HCOO]-

554.10526

221.2

[M+CH3COO]-

568.12091

245.2

[M+Na-2H]-

530.08173

214.6

[M]+

509.10651

222.5

[M]-

509.10761

222.5

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-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-n-(2-methyl-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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