PubChemLite - Schembl5153515 (C22H21Cl3N4O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C(=CC=C2)Cl)C3=NOC(=C3)C4=CC(=CC=C4)NC(=O)C(Cl)Cl

InChI

InChI=1S/C22H21Cl3N4O2/c1-28-8-10-29(11-9-28)18-7-3-6-16(23)20(18)17-13-19(31-27-17)14-4-2-5-15(12-14)26-22(30)21(24)25/h2-7,12-13,21H,8-11H2,1H3,(H,26,30)

InChIKey

XATOBOIICKAEAS-UHFFFAOYSA-N

Compound name

2,2-dichloro-N-[3-[3-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide

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]+	479.08028	210.2
[M+Na]+	501.06222	216.5
[M-H]-	477.06572	216.8
[M+NH4]+	496.10682	214.9
[M+K]+	517.03616	210.1
[M+H-H2O]+	461.07026	198.4
[M+HCOO]-	523.07120	210.1
[M+CH3COO]-	537.08685	216.2
[M+Na-2H]-	499.04767	205.6
[M]+	478.07245	211.7
[M]-	478.07355	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08028

210.2

[M+Na]+

501.06222

216.5

[M-H]-

477.06572

216.8

[M+NH4]+

496.10682

214.9

[M+K]+

517.03616

210.1

[M+H-H2O]+

461.07026

198.4

[M+HCOO]-

523.07120

210.1

[M+CH3COO]-

537.08685

216.2

[M+Na-2H]-

499.04767

205.6

[M]+

478.07245

211.7

[M]-

478.07355

211.7

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

Schembl5153515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe