PubChemLite - Masofaniten (C24H24Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OCC2=NC(=NC=C2)NS(=O)(=O)C)C3=CC(=C(C(=C3)Cl)OCCCl)C#N

InChI

InChI=1S/C24H24Cl2N4O4S/c1-24(2,18-12-16(14-27)22(21(26)13-18)33-11-9-25)17-4-6-20(7-5-17)34-15-19-8-10-28-23(29-19)30-35(3,31)32/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,29,30)

InChIKey

GVCZSODXLFBYSS-UHFFFAOYSA-N

Compound name

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

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]+	535.09682	230.3
[M+Na]+	557.07876	239.9
[M-H]-	533.08226	235.1
[M+NH4]+	552.12336	233.9
[M+K]+	573.05270	232.5
[M+H-H2O]+	517.08680	214.3
[M+HCOO]-	579.08774	231.7
[M+CH3COO]-	593.10339	248.6
[M+Na-2H]-	555.06421	230.4
[M]+	534.08899	233.8
[M]-	534.09009	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.09682

230.3

[M+Na]+

557.07876

239.9

[M-H]-

533.08226

235.1

[M+NH4]+

552.12336

233.9

[M+K]+

573.05270

232.5

[M+H-H2O]+

517.08680

214.3

[M+HCOO]-

579.08774

231.7

[M+CH3COO]-

593.10339

248.6

[M+Na-2H]-

555.06421

230.4

[M]+

534.08899

233.8

[M]-

534.09009

233.8

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

Masofaniten

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe