Schembl2568364 (C23H22Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)N1CCCCC1C2=NC(=NO2)C3=CC(=CC=C3)Cl)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H22Cl2N4O3/c1-28(23(31)15-8-10-17(24)11-9-15)14-20(30)29-12-3-2-7-19(29)22-26-21(27-32-22)16-5-4-6-18(25)13-16/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3

InChIKey

IGSGLLWINDOSIF-UHFFFAOYSA-N

Compound name

4-chloro-N-[2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide

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]+	473.114176	210.3
[M+Na]+	495.096118	215.8
[M-H]-	471.099624	219.6
[M+NH4]+	490.140723	215.3
[M+K]+	511.070058	210.9
[M+H-H2O]+	455.104160	198.1
[M+HCOO]-	517.105101	216.3
[M+CH3COO]-	531.120751	217.3
[M+Na-2H]-	493.081566	206.6
[M]+	472.10635142	213.2
[M]-	472.10744858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.114176

210.3

[M+Na]+

495.096118

215.8

[M-H]-

471.099624

219.6

[M+NH4]+

490.140723

215.3

[M+K]+

511.070058

210.9

[M+H-H2O]+

455.104160

198.1

[M+HCOO]-

517.105101

216.3

[M+CH3COO]-

531.120751

217.3

[M+Na-2H]-

493.081566

206.6

[M]+

472.10635142

213.2

[M]-

472.10744858

213.2

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

Schembl2568364

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe