PubChemLite - 2-[[5-bromo-4-(4-cyclopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide (C19H17BrClN5O3S2)

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

InChI

InChI=1S/C19H17BrClN5O3S2/c20-18-24-25-19(26(18)13-5-3-12(4-6-13)11-1-2-11)30-10-17(27)23-16-8-7-14(9-15(16)21)31(22,28)29/h3-9,11H,1-2,10H2,(H,23,27)(H2,22,28,29)

InChIKey

HRSMULRLWKAVIM-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-cyclopropylphenyl)-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]+	541.97178	186.9
[M+Na]+	563.95372	200.2
[M-H]-	539.95722	198.0
[M+NH4]+	558.99832	191.6
[M+K]+	579.92766	183.4
[M+H-H2O]+	523.96176	186.5
[M+HCOO]-	585.96270	193.3
[M+CH3COO]-	599.97835	197.2
[M+Na-2H]-	561.93917	189.5
[M]+	540.96395	210.9
[M]-	540.96505	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.97178

186.9

[M+Na]+

563.95372

200.2

[M-H]-

539.95722

198.0

[M+NH4]+

558.99832

191.6

[M+K]+

579.92766

183.4

[M+H-H2O]+

523.96176

186.5

[M+HCOO]-

585.96270

193.3

[M+CH3COO]-

599.97835

197.2

[M+Na-2H]-

561.93917

189.5

[M]+

540.96395

210.9

[M]-

540.96505

210.9

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-cyclopropylphenyl)-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