PubChemLite - Acetamide, n-[2-chloro-4-(aminosulfonyl)phenyl]-2-[[5-(difluoromethyl)-4-(4-isopropyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C24H22ClF2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C2=CC=CC=C21)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)F

InChI

InChI=1S/C24H22ClF2N5O3S2/c1-13(2)15-8-10-20(17-6-4-3-5-16(15)17)32-23(22(26)27)30-31-24(32)36-12-21(33)29-19-9-7-14(11-18(19)25)37(28,34)35/h3-11,13,22H,12H2,1-2H3,(H,29,33)(H2,28,34,35)

InChIKey

NQIOKZGFZAIEBY-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(difluoromethyl)-4-(4-propan-2-ylnaphthalen-1-yl)-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]+	566.08938	223.3
[M+Na]+	588.07132	232.4
[M-H]-	564.07482	227.9
[M+NH4]+	583.11592	227.4
[M+K]+	604.04526	223.6
[M+H-H2O]+	548.07936	214.0
[M+HCOO]-	610.08030	224.9
[M+CH3COO]-	624.09595	251.2
[M+Na-2H]-	586.05677	221.8
[M]+	565.08155	229.5
[M]-	565.08265	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.08938

223.3

[M+Na]+

588.07132

232.4

[M-H]-

564.07482

227.9

[M+NH4]+

583.11592

227.4

[M+K]+

604.04526

223.6

[M+H-H2O]+

548.07936

214.0

[M+HCOO]-

610.08030

224.9

[M+CH3COO]-

624.09595

251.2

[M+Na-2H]-

586.05677

221.8

[M]+

565.08155

229.5

[M]-

565.08265

229.5

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe