PubChemLite - 112885-08-2 (C21H23ClF3N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC(=CC=C3)C(F)(F)F)Cl)N

InChI

InChI=1S/C21H23ClF3N3O3/c1-30-19-9-18(26)17(22)8-16(19)20(29)27-10-15-12-28(5-6-31-15)11-13-3-2-4-14(7-13)21(23,24)25/h2-4,7-9,15H,5-6,10-12,26H2,1H3,(H,27,29)

InChIKey

YMDDXYWRDJZWSF-UHFFFAOYSA-N

Compound name

4-amino-5-chloro-2-methoxy-N-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]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]+	458.14528	208.9
[M+Na]+	480.12722	214.8
[M-H]-	456.13072	212.8
[M+NH4]+	475.17182	214.7
[M+K]+	496.10116	209.3
[M+H-H2O]+	440.13526	196.4
[M+HCOO]-	502.13620	217.4
[M+CH3COO]-	516.15185	235.4
[M+Na-2H]-	478.11267	207.3
[M]+	457.13745	205.9
[M]-	457.13855	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.14528

208.9

[M+Na]+

480.12722

214.8

[M-H]-

456.13072

212.8

[M+NH4]+

475.17182

214.7

[M+K]+

496.10116

209.3

[M+H-H2O]+

440.13526

196.4

[M+HCOO]-

502.13620

217.4

[M+CH3COO]-

516.15185

235.4

[M+Na-2H]-

478.11267

207.3

[M]+

457.13745

205.9

[M]-

457.13855

205.9

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

112885-08-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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