PubChemLite - Brn 4280064 (C20H19ClF5N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=C(C(=C(C(=C3F)F)F)F)F)Cl)N

InChI

InChI=1S/C20H19ClF5N3O3/c1-31-14-5-13(27)12(21)4-10(14)20(30)28-6-9-7-29(2-3-32-9)8-11-15(22)17(24)19(26)18(25)16(11)23/h4-5,9H,2-3,6-8,27H2,1H3,(H,28,30)

InChIKey

VPQZUMGQKZSAJM-UHFFFAOYSA-N

Compound name

4-amino-5-chloro-2-methoxy-N-[[4-[(2,3,4,5,6-pentafluorophenyl)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]+	480.11080	213.7
[M+Na]+	502.09274	223.4
[M-H]-	478.09624	216.2
[M+NH4]+	497.13734	219.5
[M+K]+	518.06668	216.7
[M+H-H2O]+	462.10078	199.8
[M+HCOO]-	524.10172	221.8
[M+CH3COO]-	538.11737	243.2
[M+Na-2H]-	500.07819	207.2
[M]+	479.10297	210.4
[M]-	479.10407	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.11080

213.7

[M+Na]+

502.09274

223.4

[M-H]-

478.09624

216.2

[M+NH4]+

497.13734

219.5

[M+K]+

518.06668

216.7

[M+H-H2O]+

462.10078

199.8

[M+HCOO]-

524.10172

221.8

[M+CH3COO]-

538.11737

243.2

[M+Na-2H]-

500.07819

207.2

[M]+

479.10297

210.4

[M]-

479.10407

210.4

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

Brn 4280064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe