PubChemLite - Chembl4082845 (C26H24N2O4S2Se2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2[Se][Se]C3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C26H24N2O4S2Se2/c1-19-11-15-21(16-12-19)33(29,30)27-23-7-3-5-9-25(23)35-36-26-10-6-4-8-24(26)28-34(31,32)22-17-13-20(2)14-18-22/h3-18,27-28H,1-2H3

InChIKey

JMHGQKYPTKBXCO-UHFFFAOYSA-N

Compound name

4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diselanyl]phenyl]benzenesulfonamide

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]+	652.95808	245.1
[M+Na]+	674.94002	249.5
[M-H]-	650.94352	254.9
[M+NH4]+	669.98462	248.7
[M+K]+	690.91396	240.6
[M+H-H2O]+	634.94806	232.8
[M+HCOO]-	696.94900	255.7
[M+CH3COO]-	710.96465	248.2
[M+Na-2H]-	672.92547	247.0
[M]+	651.95025	247.7
[M]-	651.95135	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.95808

245.1

[M+Na]+

674.94002

249.5

[M-H]-

650.94352

254.9

[M+NH4]+

669.98462

248.7

[M+K]+

690.91396

240.6

[M+H-H2O]+

634.94806

232.8

[M+HCOO]-

696.94900

255.7

[M+CH3COO]-

710.96465

248.2

[M+Na-2H]-

672.92547

247.0

[M]+

651.95025

247.7

[M]-

651.95135

247.7

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

Chembl4082845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe