PubChemLite - 2-[[5-bromo-4-(2-chloro-4-cyclobutyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide (C24H20BrCl2N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C2=CC(=C(C3=CC=CC=C32)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl)Cl

InChI

InChI=1S/C24H20BrCl2N5O3S2/c25-23-30-31-24(36-12-21(33)29-20-9-8-14(10-18(20)26)37(28,34)35)32(23)22-16-7-2-1-6-15(16)17(11-19(22)27)13-4-3-5-13/h1-2,6-11,13H,3-5,12H2,(H,29,33)(H2,28,34,35)

InChIKey

BPNXNRBMWLIEMB-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(2-chloro-4-cyclobutylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-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]+	639.96408	200.2
[M+Na]+	661.94602	210.5
[M-H]-	637.94952	210.3
[M+NH4]+	656.99062	201.0
[M+K]+	677.91996	198.9
[M+H-H2O]+	621.95406	193.0
[M+HCOO]-	683.95500	198.8
[M+CH3COO]-	697.97065	208.6
[M+Na-2H]-	659.93147	202.7
[M]+	638.95625	231.7
[M]-	638.95735	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.96408

200.2

[M+Na]+

661.94602

210.5

[M-H]-

637.94952

210.3

[M+NH4]+

656.99062

201.0

[M+K]+

677.91996

198.9

[M+H-H2O]+

621.95406

193.0

[M+HCOO]-

683.95500

198.8

[M+CH3COO]-

697.97065

208.6

[M+Na-2H]-

659.93147

202.7

[M]+

638.95625

231.7

[M]-

638.95735

231.7

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-chloro-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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