PubChemLite - 2-[1-[2-chloro-3-methyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-n-(2-chloro-4-sulfamoyl-phenyl)acetamide (C17H13Cl2F3N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Cl)C(F)(F)F

InChI

InChI=1S/C17H13Cl2F3N6O3S2/c1-8-4-9(17(20,21)22)5-13(15(8)19)28-16(25-26-27-28)32-7-14(29)24-12-3-2-10(6-11(12)18)33(23,30)31/h2-6H,7H2,1H3,(H,24,29)(H2,23,30,31)

InChIKey

JAXLGKGRYCYPIM-UHFFFAOYSA-N

Compound name

2-[1-[2-chloro-3-methyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-chloro-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]+	540.98928	210.6
[M+Na]+	562.97122	221.3
[M-H]-	538.97472	212.3
[M+NH4]+	558.01582	214.4
[M+K]+	578.94516	212.2
[M+H-H2O]+	522.97926	201.0
[M+HCOO]-	584.98020	206.7
[M+CH3COO]-	598.99585	240.7
[M+Na-2H]-	560.95667	209.2
[M]+	539.98145	214.3
[M]-	539.98255	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.98928

210.6

[M+Na]+

562.97122

221.3

[M-H]-

538.97472

212.3

[M+NH4]+

558.01582

214.4

[M+K]+

578.94516

212.2

[M+H-H2O]+

522.97926

201.0

[M+HCOO]-

584.98020

206.7

[M+CH3COO]-

598.99585

240.7

[M+Na-2H]-

560.95667

209.2

[M]+

539.98145

214.3

[M]-

539.98255

214.3

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-3-methyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-n-(2-chloro-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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