PubChemLite - Schembl1720609 (C22H23BrClN5O3S2)

Structural Information

Molecular Formula

SMILES

CCC1=C2CCCCC2=C(C=C1)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C22H23BrClN5O3S2/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/h7-11H,2-6,12H2,1H3,(H,26,30)(H2,25,31,32)

InChIKey

IVOJNJADIHXKOY-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-ethyl-5,6,7,8-tetrahydronaphthalen-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]+	584.01868	204.7
[M+Na]+	606.00062	215.6
[M-H]-	582.00412	213.2
[M+NH4]+	601.04522	212.8
[M+K]+	621.97456	200.2
[M+H-H2O]+	566.00866	204.1
[M+HCOO]-	628.00960	206.1
[M+CH3COO]-	642.02525	213.5
[M+Na-2H]-	603.98607	206.8
[M]+	583.01085	227.0
[M]-	583.01195	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.01868

204.7

[M+Na]+

606.00062

215.6

[M-H]-

582.00412

213.2

[M+NH4]+

601.04522

212.8

[M+K]+

621.97456

200.2

[M+H-H2O]+

566.00866

204.1

[M+HCOO]-

628.00960

206.1

[M+CH3COO]-

642.02525

213.5

[M+Na-2H]-

603.98607

206.8

[M]+

583.01085

227.0

[M]-

583.01195

227.0

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

Schembl1720609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe