PubChemLite - Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-(difluoromethyl)-4-(1,2-dihydro-5-acenaphthylenyl)-4h-1,2,4-triazol-3-yl]thio]- (C23H18ClF2N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=C(C3=CC=CC1=C23)N4C(=NN=C4SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl)C(F)F

InChI

InChI=1S/C23H18ClF2N5O3S2/c24-16-10-14(36(27,33)34)7-8-17(16)28-19(32)11-35-23-30-29-22(21(25)26)31(23)18-9-6-13-5-4-12-2-1-3-15(18)20(12)13/h1-3,6-10,21H,4-5,11H2,(H,28,32)(H2,27,33,34)

InChIKey

ALMXCIPVWMZPDV-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(difluoromethyl)-4-(1,2-dihydroacenaphthylen-5-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]+	550.05808	220.6
[M+Na]+	572.04002	231.1
[M-H]-	548.04352	226.2
[M+NH4]+	567.08462	228.8
[M+K]+	588.01396	223.4
[M+H-H2O]+	532.04806	213.4
[M+HCOO]-	594.04900	223.4
[M+CH3COO]-	608.06465	227.6
[M+Na-2H]-	570.02547	220.4
[M]+	549.05025	228.3
[M]-	549.05135	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.05808

220.6

[M+Na]+

572.04002

231.1

[M-H]-

548.04352

226.2

[M+NH4]+

567.08462

228.8

[M+K]+

588.01396

223.4

[M+H-H2O]+

532.04806

213.4

[M+HCOO]-

594.04900

223.4

[M+CH3COO]-

608.06465

227.6

[M+Na-2H]-

570.02547

220.4

[M]+

549.05025

228.3

[M]-

549.05135

228.3

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

Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-(difluoromethyl)-4-(1,2-dihydro-5-acenaphthylenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe