PubChemLite - Acetamide, n-[2-chloro-4-(aminosulfonyl)phenyl]-2-[[5-(difluoromethyl)-4-(5,6,7,8-tetrahydro-4-cyclobutyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C25H22ClF2N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl)C(F)F

InChI

InChI=1S/C25H22ClF2N5O3S2/c26-19-12-15(38(29,35)36)8-10-20(19)30-22(34)13-37-25-32-31-24(23(27)28)33(25)21-11-9-16(14-4-3-5-14)17-6-1-2-7-18(17)21/h1-2,6-12,14,23H,3-5,13H2,(H,30,34)(H2,29,35,36)

InChIKey

QQLQAIIGUFVJJW-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-cyclobutylnaphthalen-1-yl)-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]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]+	578.08938	223.7
[M+Na]+	600.07132	229.2
[M-H]-	576.07482	229.0
[M+NH4]+	595.11592	220.4
[M+K]+	616.04526	224.0
[M+H-H2O]+	560.07936	206.3
[M+HCOO]-	622.08030	223.9
[M+CH3COO]-	636.09595	227.9
[M+Na-2H]-	598.05677	221.2
[M]+	577.08155	235.4
[M]-	577.08265	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.08938

223.7

[M+Na]+

600.07132

229.2

[M-H]-

576.07482

229.0

[M+NH4]+

595.11592

220.4

[M+K]+

616.04526

224.0

[M+H-H2O]+

560.07936

206.3

[M+HCOO]-

622.08030

223.9

[M+CH3COO]-

636.09595

227.9

[M+Na-2H]-

598.05677

221.2

[M]+

577.08155

235.4

[M]-

577.08265

235.4

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

Acetamide, n-[2-chloro-4-(aminosulfonyl)phenyl]-2-[[5-(difluoromethyl)-4-(5,6,7,8-tetrahydro-4-cyclobutyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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