PubChemLite - Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-trifluoromethyl-4-(2,4-dimethyl-5,6,7,8-tetrahydro-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C23H23ClF3N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1CCCC2)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F)C

InChI

InChI=1S/C23H23ClF3N5O3S2/c1-12-9-13(2)20(16-6-4-3-5-15(12)16)32-21(23(25,26)27)30-31-22(32)36-11-19(33)29-18-8-7-14(10-17(18)24)37(28,34)35/h7-10H,3-6,11H2,1-2H3,(H,29,33)(H2,28,34,35)

InChIKey

VILGODRXSUKDAZ-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(2,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-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]+	574.09558	226.9
[M+Na]+	596.07752	235.3
[M-H]-	572.08102	229.3
[M+NH4]+	591.12212	230.9
[M+K]+	612.05146	226.4
[M+H-H2O]+	556.08556	217.2
[M+HCOO]-	618.08650	224.2
[M+CH3COO]-	632.10215	251.5
[M+Na-2H]-	594.06297	225.1
[M]+	573.08775	228.6
[M]-	573.08885	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.09558

226.9

[M+Na]+

596.07752

235.3

[M-H]-

572.08102

229.3

[M+NH4]+

591.12212

230.9

[M+K]+

612.05146

226.4

[M+H-H2O]+

556.08556

217.2

[M+HCOO]-

618.08650

224.2

[M+CH3COO]-

632.10215

251.5

[M+Na-2H]-

594.06297

225.1

[M]+

573.08775

228.6

[M]-

573.08885

228.6

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-trifluoromethyl-4-(2,4-dimethyl-5,6,7,8-tetrahydro-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe