PubChemLite - 2-[[5-bromo-4-(2-chloro-4-cyclobutyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide (C25H23BrClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CSC2=NN=C(N2C3=C(C=C(C4=CC=CC=C43)C5CCC5)Cl)Br

InChI

InChI=1S/C25H23BrClN5O3S2/c1-14-11-16(37(28,34)35)9-10-21(14)29-22(33)13-36-25-31-30-24(26)32(25)23-18-8-3-2-7-17(18)19(12-20(23)27)15-5-4-6-15/h2-3,7-12,15H,4-6,13H2,1H3,(H,29,33)(H2,28,34,35)

InChIKey

AWAHFZMZJVYANG-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(2-chloro-4-cyclobutylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)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]+	620.01868	204.9
[M+Na]+	642.00062	214.2
[M-H]-	618.00412	215.3
[M+NH4]+	637.04522	205.5
[M+K]+	657.97456	202.7
[M+H-H2O]+	602.00866	196.8
[M+HCOO]-	664.00960	207.3
[M+CH3COO]-	678.02525	213.1
[M+Na-2H]-	639.98607	206.8
[M]+	619.01085	235.7
[M]-	619.01195	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.01868

204.9

[M+Na]+

642.00062

214.2

[M-H]-

618.00412

215.3

[M+NH4]+

637.04522

205.5

[M+K]+

657.97456

202.7

[M+H-H2O]+

602.00866

196.8

[M+HCOO]-

664.00960

207.3

[M+CH3COO]-

678.02525

213.1

[M+Na-2H]-

639.98607

206.8

[M]+

619.01085

235.7

[M]-

619.01195

235.7

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

2-[[5-bromo-4-(2-chloro-4-cyclobutyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe