PubChemLite - Vrx-480773 (C23H19BrClN5O3S2)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl

InChI

InChI=1S/C23H19BrClN5O3S2/c24-22-28-29-23(34-12-21(31)27-19-9-7-14(11-18(19)25)35(26,32)33)30(22)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H2,26,32,33)

InChIKey

JMAGRGYNUBAGRG-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-cyclopropylnaphthalen-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]+	591.98738	199.4
[M+Na]+	613.96932	213.3
[M-H]-	589.97282	211.1
[M+NH4]+	609.01392	203.2
[M+K]+	629.94326	197.0
[M+H-H2O]+	573.97736	199.5
[M+HCOO]-	635.97830	205.6
[M+CH3COO]-	649.99395	209.1
[M+Na-2H]-	611.95477	203.7
[M]+	590.97955	225.2
[M]-	590.98065	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.98738

199.4

[M+Na]+

613.96932

213.3

[M-H]-

589.97282

211.1

[M+NH4]+

609.01392

203.2

[M+K]+

629.94326

197.0

[M+H-H2O]+

573.97736

199.5

[M+HCOO]-

635.97830

205.6

[M+CH3COO]-

649.99395

209.1

[M+Na-2H]-

611.95477

203.7

[M]+

590.97955

225.2

[M]-

590.98065

225.2

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

Vrx-480773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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