PubChemLite - Schembl246489 (C22H19BrClN5O3S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C22H19BrClN5O3S2/c1-2-13-7-10-19(16-6-4-3-5-15(13)16)29-21(23)27-28-22(29)33-12-20(30)26-18-9-8-14(11-17(18)24)34(25,31)32/h3-11H,2,12H2,1H3,(H,26,30)(H2,25,31,32)

InChIKey

KHJMWDSMQNITCG-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-ethylnaphthalen-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]+	579.98738	203.5
[M+Na]+	601.96932	217.1
[M-H]-	577.97282	213.3
[M+NH4]+	597.01392	212.0
[M+K]+	617.94326	201.2
[M+H-H2O]+	561.97736	202.6
[M+HCOO]-	623.97830	208.7
[M+CH3COO]-	637.99395	213.7
[M+Na-2H]-	599.95477	207.8
[M]+	578.97955	229.2
[M]-	578.98065	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.98738

203.5

[M+Na]+

601.96932

217.1

[M-H]-

577.97282

213.3

[M+NH4]+

597.01392

212.0

[M+K]+

617.94326

201.2

[M+H-H2O]+

561.97736

202.6

[M+HCOO]-

623.97830

208.7

[M+CH3COO]-

637.99395

213.7

[M+Na-2H]-

599.95477

207.8

[M]+

578.97955

229.2

[M]-

578.98065

229.2

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

Schembl246489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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