PubChemLite - Acetamide, n-[2-chloro-4-(aminosulfonyl)phenyl]-2-[[5-(difluoromethyl)-4-(5,6,7,8-tetrahydro-4-cyclopentyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C26H24ClF2N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CCC(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/C26H24ClF2N5O3S2/c27-20-13-16(39(30,36)37)9-11-21(20)31-23(35)14-38-26-33-32-25(24(28)29)34(26)22-12-10-17(15-5-1-2-6-15)18-7-3-4-8-19(18)22/h3-4,7-13,15,24H,1-2,5-6,14H2,(H,31,35)(H2,30,36,37)

InChIKey

PBLKNTNENXKQMQ-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-cyclopentylnaphthalen-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]+	592.10498	230.1
[M+Na]+	614.08692	238.6
[M-H]-	590.09042	237.9
[M+NH4]+	609.13152	235.0
[M+K]+	630.06086	230.2
[M+H-H2O]+	574.09496	221.5
[M+HCOO]-	636.09590	232.2
[M+CH3COO]-	650.11155	235.9
[M+Na-2H]-	612.07237	226.6
[M]+	591.09715	234.2
[M]-	591.09825	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.10498

230.1

[M+Na]+

614.08692

238.6

[M-H]-

590.09042

237.9

[M+NH4]+

609.13152

235.0

[M+K]+

630.06086

230.2

[M+H-H2O]+

574.09496

221.5

[M+HCOO]-

636.09590

232.2

[M+CH3COO]-

650.11155

235.9

[M+Na-2H]-

612.07237

226.6

[M]+

591.09715

234.2

[M]-

591.09825

234.2

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-cyclopentyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe