PubChemLite - Schembl5150401 (C25H24Cl3N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=CC=C2)Cl)C3=NOC(=C3)C4=CC(=CC=C4)NC(=O)C(Cl)Cl

InChI

InChI=1S/C25H24Cl3N3O4/c1-2-34-25(33)15-9-11-31(12-10-15)20-8-4-7-18(26)22(20)19-14-21(35-30-19)16-5-3-6-17(13-16)29-24(32)23(27)28/h3-8,13-15,23H,2,9-12H2,1H3,(H,29,32)

InChIKey

NJMUWJPAQJLWDC-UHFFFAOYSA-N

Compound name

ethyl 1-[3-chloro-2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]phenyl]piperidine-4-carboxylate

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]+	536.09053	221.9
[M+Na]+	558.07247	226.8
[M-H]-	534.07597	230.0
[M+NH4]+	553.11707	225.7
[M+K]+	574.04641	221.6
[M+H-H2O]+	518.08051	211.4
[M+HCOO]-	580.08145	222.2
[M+CH3COO]-	594.09710	227.4
[M+Na-2H]-	556.05792	215.7
[M]+	535.08270	225.8
[M]-	535.08380	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.09053

221.9

[M+Na]+

558.07247

226.8

[M-H]-

534.07597

230.0

[M+NH4]+

553.11707

225.7

[M+K]+

574.04641

221.6

[M+H-H2O]+

518.08051

211.4

[M+HCOO]-

580.08145

222.2

[M+CH3COO]-

594.09710

227.4

[M+Na-2H]-

556.05792

215.7

[M]+

535.08270

225.8

[M]-

535.08380

225.8

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

Schembl5150401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe