PubChemLite - 2-[[5-bromo-4-(4-cyclopropyl-2-methyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide (C20H19BrClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2CC2)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C20H19BrClN5O3S2/c1-11-8-13(12-2-3-12)4-7-17(11)27-19(21)25-26-20(27)31-10-18(28)24-16-6-5-14(9-15(16)22)32(23,29)30/h4-9,12H,2-3,10H2,1H3,(H,24,28)(H2,23,29,30)

InChIKey

BAUAPANVLDUPTG-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-cyclopropyl-2-methylphenyl)-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]+	555.98738	191.2
[M+Na]+	577.96932	204.6
[M-H]-	553.97282	202.4
[M+NH4]+	573.01392	195.6
[M+K]+	593.94326	187.6
[M+H-H2O]+	537.97736	190.7
[M+HCOO]-	599.97830	197.1
[M+CH3COO]-	613.99395	201.3
[M+Na-2H]-	575.95477	192.8
[M]+	554.97955	215.8
[M]-	554.98065	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.98738

191.2

[M+Na]+

577.96932

204.6

[M-H]-

553.97282

202.4

[M+NH4]+

573.01392

195.6

[M+K]+

593.94326

187.6

[M+H-H2O]+

537.97736

190.7

[M+HCOO]-

599.97830

197.1

[M+CH3COO]-

613.99395

201.3

[M+Na-2H]-

575.95477

192.8

[M]+

554.97955

215.8

[M]-

554.98065

215.8

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-methyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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