PubChemLite - 874101-00-5 (C20H19F3IN3O5)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(OC1)CC2=CC(=C(C(=C2F)F)NC3=C(C=C(C=C3)I)F)C(=O)NOCCO

InChI

InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

InChIKey

FIMYFEGKMOCQKT-UHFFFAOYSA-N

Compound name

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-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]+	566.03945	219.7
[M+Na]+	588.02139	218.4
[M-H]-	564.02489	216.0
[M+NH4]+	583.06599	219.7
[M+K]+	603.99533	220.2
[M+H-H2O]+	548.02943	202.6
[M+HCOO]-	610.03037	228.8
[M+CH3COO]-	624.04602	242.1
[M+Na-2H]-	586.00684	205.3
[M]+	565.03162	213.7
[M]-	565.03272	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.03945

219.7

[M+Na]+

588.02139

218.4

[M-H]-

564.02489

216.0

[M+NH4]+

583.06599

219.7

[M+K]+

603.99533

220.2

[M+H-H2O]+

548.02943

202.6

[M+HCOO]-

610.03037

228.8

[M+CH3COO]-

624.04602

242.1

[M+Na-2H]-

586.00684

205.3

[M]+

565.03162

213.7

[M]-

565.03272

213.7

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

874101-00-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe