PubChemLite - Brn 4278534 (C22H25ClF3N3O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC(=CC=C3)C(F)(F)F)Cl)N

InChI

InChI=1S/C22H25ClF3N3O3/c1-2-31-20-10-19(27)18(23)9-17(20)21(30)28-11-16-13-29(6-7-32-16)12-14-4-3-5-15(8-14)22(24,25)26/h3-5,8-10,16H,2,6-7,11-13,27H2,1H3,(H,28,30)

InChIKey

URGSZWOCNPFPSE-UHFFFAOYSA-N

Compound name

4-amino-5-chloro-2-ethoxy-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]+	472.16094	213.3
[M+Na]+	494.14288	218.8
[M-H]-	470.14638	217.1
[M+NH4]+	489.18748	218.6
[M+K]+	510.11682	213.1
[M+H-H2O]+	454.15092	200.7
[M+HCOO]-	516.15186	221.5
[M+CH3COO]-	530.16751	238.3
[M+Na-2H]-	492.12833	211.2
[M]+	471.15311	210.6
[M]-	471.15421	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16094

213.3

[M+Na]+

494.14288

218.8

[M-H]-

470.14638

217.1

[M+NH4]+

489.18748

218.6

[M+K]+

510.11682

213.1

[M+H-H2O]+

454.15092

200.7

[M+HCOO]-

516.15186

221.5

[M+CH3COO]-

530.16751

238.3

[M+Na-2H]-

492.12833

211.2

[M]+

471.15311

210.6

[M]-

471.15421

210.6

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

Brn 4278534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe