PubChemLite - 408303-43-5 (C21H24Cl2N4O3)

Structural Information

Molecular Formula

SMILES

C1CO[C@H](CN1CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)NCC3=CC=C(C=C3)C(=O)N

InChI

InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m0/s1

InChIKey

GPLUUMAKBFSDIE-KRWDZBQOSA-N

Compound name

4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide

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]+	451.12984	208.3
[M+Na]+	473.11178	212.2
[M-H]-	449.11528	215.0
[M+NH4]+	468.15638	214.4
[M+K]+	489.08572	206.7
[M+H-H2O]+	433.11982	198.8
[M+HCOO]-	495.12076	217.0
[M+CH3COO]-	509.13641	235.0
[M+Na-2H]-	471.09723	207.0
[M]+	450.12201	208.3
[M]-	450.12311	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12984

208.3

[M+Na]+

473.11178

212.2

[M-H]-

449.11528

215.0

[M+NH4]+

468.15638

214.4

[M+K]+

489.08572

206.7

[M+H-H2O]+

433.11982

198.8

[M+HCOO]-

495.12076

217.0

[M+CH3COO]-

509.13641

235.0

[M+Na-2H]-

471.09723

207.0

[M]+

450.12201

208.3

[M]-

450.12311

208.3

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

408303-43-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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