PubChemLite - Seclidemstat (C20H23ClN4O4S)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)/C3=C(C=CC(=C3)Cl)O

InChI

InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+

InChIKey

MVSQDUZRRVBYLA-HYARGMPZSA-N

Compound name

N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

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]+	451.12013	201.8
[M+Na]+	473.10207	206.7
[M-H]-	449.10557	208.3
[M+NH4]+	468.14667	208.2
[M+K]+	489.07601	200.9
[M+H-H2O]+	433.11011	192.6
[M+HCOO]-	495.11105	209.0
[M+CH3COO]-	509.12670	230.8
[M+Na-2H]-	471.08752	202.0
[M]+	450.11230	202.9
[M]-	450.11340	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12013

201.8

[M+Na]+

473.10207

206.7

[M-H]-

449.10557

208.3

[M+NH4]+

468.14667

208.2

[M+K]+

489.07601

200.9

[M+H-H2O]+

433.11011

192.6

[M+HCOO]-

495.11105

209.0

[M+CH3COO]-

509.12670

230.8

[M+Na-2H]-

471.08752

202.0

[M]+

450.11230

202.9

[M]-

450.11340

202.9

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

Seclidemstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe