PubChemLite - 2-[[5-bromo-4-[4-cyclopropyl-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide (C20H16BrClF3N5O4S2)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)OC(F)(F)F

InChI

InChI=1S/C20H16BrClF3N5O4S2/c21-18-28-29-19(35-9-17(31)27-14-5-4-12(8-13(14)22)36(26,32)33)30(18)15-6-3-11(10-1-2-10)7-16(15)34-20(23,24)25/h3-8,10H,1-2,9H2,(H,27,31)(H2,26,32,33)

InChIKey

PCBZIHKSIWLRPR-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-[4-cyclopropyl-2-(trifluoromethoxy)phenyl]-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]+	625.95408	198.9
[M+Na]+	647.93602	211.4
[M-H]-	623.93952	206.3
[M+NH4]+	642.98062	200.3
[M+K]+	663.90996	194.4
[M+H-H2O]+	607.94406	196.1
[M+HCOO]-	669.94500	200.8
[M+CH3COO]-	683.96065	249.3
[M+Na-2H]-	645.92147	201.0
[M]+	624.94625	221.4
[M]-	624.94735	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.95408

198.9

[M+Na]+

647.93602

211.4

[M-H]-

623.93952

206.3

[M+NH4]+

642.98062

200.3

[M+K]+

663.90996

194.4

[M+H-H2O]+

607.94406

196.1

[M+HCOO]-

669.94500

200.8

[M+CH3COO]-

683.96065

249.3

[M+Na-2H]-

645.92147

201.0

[M]+

624.94625

221.4

[M]-

624.94735

221.4

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-[4-cyclopropyl-2-(trifluoromethoxy)phenyl]-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

Patent stripe